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CAS 27176-87-0 DODECYLBENZENE SULFONIC ACID molecular structure lightbox
CAS RN: 27176-87-0

DODECYLBENZENE SULFONIC ACID

  • Product code: SSC-126018
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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: 500g
  • 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 27176-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Shenzhen Inquiry

27176-87-0 / 4-dodecylbenzenesulfonic acid

Standard CAS: 27176-87-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
27176-87-0
Multi CAS
No
Molecular Formula
C18H30O3S
Molecular Weight
326.500000
Exact Mass
326.191566
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
InChIKey
WBIQQQGBSDOWNP-UHFFFAOYSA-N

Physical Properties

Melting Point
10 °C
Density
Relative density (water = 1): 1
Physical Description
YELLOW-TO-BROWN LIQUID.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.8
TPSA
54.37

LogP / Solubility

WLOGP
5.4
MLOGP
4.76
XLogP3
7
Consensus LogP
5.72
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-0.88

Drug-likeness / Medicinal Chemistry

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

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