CAS 12068-03-0 SODIUM P-TOLUENESULFONATE molecular structure

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CAS RN: 12068-03-0

SODIUM P-TOLUENESULFONATE

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250214	10g	In stock	Shanghai, Shandong, Guangdong, Chongqing, Hebei	Inquiry
Batchno.20250617	1g	In stock	Shanghai, Shandong, Chongqing, Hebei	Inquiry

Product code: starshine_CAS12068-03-0
Purity/Analytical Methods: >99.0%

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12068-03-0 / sodium 4-methylbenzenesulfonate

Sodium 4-methylbenzenesulfonate | Sodium tosylate | Sodium toluenesulfonate

Standard CAS: 12068-03-0 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12068-03-0

Multi CAS

Yes

Molecular Formula

C7H7NaO3S

Molecular Weight

194.190000

Exact Mass

194.001360

SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1

InChIKey

KVCGISUBCHHTDD-UHFFFAOYSA-M

Synonyms

Sodium 4-methylbenzenesulfonate Sodium tosylate Sodium toluenesulfonate p-Toluenesulfonic acid sodium salt Sodium methylbenzenesulfonate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.14

Rotatable bonds

H-bond acceptors

Molar refractivity

39.14

TPSA

57.2

LogP / Solubility

WLOGP

-2.1

MLOGP

-1.85

XLogP3

-2.1

Consensus LogP

-2.02

Log S (ESOL)

-0.03

Class (ESOL)

Very soluble

Log S (Ali)

0.36

Class (Ali)

Highly soluble

Log S (SILICOS-IT)

0.7

Class (SILICOS-IT)

Highly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-5.39

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H315 (32.9%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (17.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (53.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364