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CAS 1055888-89-5 3-(Di-t-butylphosphonium)propane sulfonate molecular structure lightbox
CAS RN: 1055888-89-5

3-(Di-t-butylphosphonium)propane sulfonate

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250725 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260522 10g In stock Shanghai Inquiry
Batchno.20251225 1g In stock Shanghai Inquiry
Batchno.20250711 25g In stock Shanghai Inquiry
Batchno.20250422 5g In stock Shanghai Inquiry
  • Product code: SSC-007292
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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: 5g, 10g
  • Available purity: ＞97%
  • 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 1055888-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry

1055888-89-5 / 3-ditert-butylphosphanylpropane-1-sulfonic acid

3-(Di-tert-butylphosphonium)propane sulfonate | 3-ditert-butylphosphaniumylpropane-1-sulfonate | JPNPRWMRUCIEMN-UHFFFAOYSA-N

Standard CAS: 1055888-89-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1055888-89-5
Multi CAS
Yes
Molecular Formula
C11H25O3PS
Molecular Weight
268.360000
Exact Mass
268.126203
SMILES
CC(C)(C)P(CCCS(=O)(=O)O)C(C)(C)C
InChI
InChI=1S/C11H25O3PS/c1-10(2,3)15(11(4,5)6)8-7-9-16(12,13)14/h7-9H2,1-6H3,(H,12,13,14)
InChIKey
JPNPRWMRUCIEMN-UHFFFAOYSA-N
Synonyms
3-(Di-tert-butylphosphonium)propane sulfonate 3-ditert-butylphosphaniumylpropane-1-sulfonate JPNPRWMRUCIEMN-UHFFFAOYSA-N AKOS028115050 Di-tert-butyl(3-sulfonatopropyl)phosphine

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.33
TPSA
54.37

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
1.1
Consensus LogP
2.46
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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 (100%): 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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