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CAS 102088-39-1 4-Sulfocalix[6]arene Hydrate molecular structure lightbox
CAS RN: 102088-39-1

4-Sulfocalix[6]arene Hydrate

Product Availability

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 1g In stock Shanghai, Chongqing Inquiry
Batchno.20250131 200mg In stock Shanghai, Shandong, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250820 100mg Out of stock Inquiry
Batchno.20251019 1g Out of stock Inquiry
Batchno.20250224 250mg Out of stock Inquiry
  • Product code: SSC-003337
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 102088-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

102088-39-1 / 37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid

4-Sulfocalix[6]arene Hydrate | 4-Sulfocalix(6)arene Hydrate | RefChem:526737

Standard CAS: 102088-39-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102088-39-1
Multi CAS
Yes
Molecular Formula
C42H36O24S6
Molecular Weight
1117.100000
Exact Mass
1115.992079
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
BXOUPTJVBGEDIR-UHFFFAOYSA-N
Synonyms
4-Sulfocalix[6]arene Hydrate 4-Sulfocalix(6)arene Hydrate RefChem:526737 678-488-5 4-Sulfocalix[6]arene

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
18
H-bond donors
12
Molar refractivity
244.36
TPSA
447.6

LogP / Solubility

WLOGP
3.26
MLOGP
2.98
XLogP3
1.9
Consensus LogP
2.71
Log S (ESOL)
-8.79
Class (ESOL)
Insoluble
Log S (Ali)
-11.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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