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CAS 10157-76-3 Dodecyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 10157-76-3

Dodecyl 4-methylbenzenesulfonate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260302 1g In stock Inquiry
Batchno.20250720 25g In stock Inquiry
Batchno.20250526 5g In stock Inquiry
  • Product code: SSC-002392
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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
  • 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 10157-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

10157-76-3 / dodecyl 4-methylbenzenesulfonate

Dodecyl 4-methylbenzenesulfonate | Benzenesulfonic acid, 4-methyl-, dodecyl ester | AI3-02553

Standard CAS: 10157-76-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10157-76-3
Multi CAS
Yes
Molecular Formula
C19H32O3S
Molecular Weight
340.500000
Exact Mass
340.207216
SMILES
CCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKey
QHKNLARMWXIVSM-UHFFFAOYSA-N
Synonyms
Dodecyl 4-methylbenzenesulfonate Benzenesulfonic acid, 4-methyl-, dodecyl ester AI3-02553 DTXSID9064978 RefChem:564659

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
96.16
TPSA
43.37

LogP / Solubility

WLOGP
5.62
MLOGP
4.96
XLogP3
7
Consensus LogP
5.86
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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