3-Isocyanopropyl toluene-p-sulfonate

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H13NO3S
Molecular Weight	239.291
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-Isocyanopropyl toluene-p-sulfonate

Structure Search

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC[N+]#[C-]

InChI

InChIKey=MXVUQONAJMUUHG-UHFFFAOYSA-N

InChI=1S/C11H13NO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-8-12-2/h4-7H,3,8-9H2,1H3

HIDE SMILES / InChI

Molecular Formula	C11H13NO3S
Molecular Weight	239.291
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:13:59 GMT 2025` Edited by `admin` on `Tue Apr 01 19:13:59 GMT 2025`
Record UNII	5K7EB5JS34
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

3-Isocyanopropyl toluene-p-sulfonate

Systematic Name

English

1-Propanol, 3-isocyano-, 1-(4-methylbenzenesulfonate)

Preferred Name

English

3-Isocyanopropyl toluene-p-sulphonate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30222859

Created by admin on Tue Apr 01 19:13:59 GMT 2025 , Edited by admin on Tue Apr 01 19:13:59 GMT 2025

PRIMARY

CAS

72548-55-1

Created by admin on Tue Apr 01 19:13:59 GMT 2025 , Edited by admin on Tue Apr 01 19:13:59 GMT 2025

PRIMARY

ECHA (EC/EINECS)

276-713-8

Created by admin on Tue Apr 01 19:13:59 GMT 2025 , Edited by admin on Tue Apr 01 19:13:59 GMT 2025

PRIMARY

PUBCHEM

5743615

Created by admin on Tue Apr 01 19:13:59 GMT 2025 , Edited by admin on Tue Apr 01 19:13:59 GMT 2025

PRIMARY

FDA UNII

5K7EB5JS34

Created by admin on Tue Apr 01 19:13:59 GMT 2025 , Edited by admin on Tue Apr 01 19:13:59 GMT 2025

PRIMARY