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CAS 112160-39-1 2,2,5,7,8-PENTAMETHYLCHROMAN-6-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 112160-39-1

2,2,5,7,8-PENTAMETHYLCHROMAN-6-SULFONYL CHLORIDE

  • Product code: SSC-012640
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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 112160-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

112160-39-1 / 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonyl chloride

2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl chloride | RefChem:440750 | 626-998-3

Standard CAS: 112160-39-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112160-39-1
Multi CAS
No
Molecular Formula
C14H19ClO3S
Molecular Weight
302.800000
Exact Mass
302.074343
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)C)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C14H19ClO3S/c1-8-9(2)13(19(15,16)17)10(3)11-6-7-14(4,5)18-12(8)11/h6-7H2,1-5H3
InChIKey
UXUOVYKDMGFUDU-UHFFFAOYSA-N
Synonyms
2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl chloride RefChem:440750 626-998-3 2,2,5,7,8-pentamethylchroman-6-sulfonyl Chloride MFCD00065693

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.72
TPSA
43.37

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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