3-Isocyanopropyl toluene-p-sulfonate

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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 `Sat Dec 16 12:26:48 GMT 2023` Edited by `admin` on `Sat Dec 16 12:26:48 GMT 2023`
Record UNII	5K7EB5JS34
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-Isocyanopropyl toluene-p-sulfonate

Systematic Name

English

3-Isocyanopropyl toluene-p-sulphonate

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30222859

Created by admin on Sat Dec 16 12:26:48 GMT 2023 , Edited by admin on Sat Dec 16 12:26:48 GMT 2023

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CAS

72548-55-1

Created by admin on Sat Dec 16 12:26:48 GMT 2023 , Edited by admin on Sat Dec 16 12:26:48 GMT 2023

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ECHA (EC/EINECS)

276-713-8

Created by admin on Sat Dec 16 12:26:48 GMT 2023 , Edited by admin on Sat Dec 16 12:26:48 GMT 2023

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PUBCHEM

5743615

Created by admin on Sat Dec 16 12:26:48 GMT 2023 , Edited by admin on Sat Dec 16 12:26:48 GMT 2023

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FDA UNII

5K7EB5JS34

Created by admin on Sat Dec 16 12:26:48 GMT 2023 , Edited by admin on Sat Dec 16 12:26:48 GMT 2023

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