Methyl 4-methanesulfonamidobenzoate

HCID 669159

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 50790-28-8
Standard SMILES: COC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: QFDZXBAQIPTWSB-UHFFFAOYSA-N
Molecular formula: C9H11NO4S
Average molar mass: 229.26 g/mol

Names & identifiers

Preferred name: Methyl 4-methanesulfonamidobenzoate
IUPAC: methyl 4-(methanesulfonamido)benzoate
English name: 4-Methylsulphonaminobenzoic acid methyl ester
Molecular formula: C9H11NO4S
Molecular weight: 229.25

Names & synonyms

methyl 4-methanesulfonamidobenzoate50790-28-8RefChem:816496830-831-1methyl 4-(methanesulfonamido)benzoatemethyl 4-[(methylsulfonyl)amino]benzoate4-METHYLSULPHONAMINOBENZOIC ACID METHYL ESTEROprea1_175617Oprea1_498916SCHEMBL638334-[(Methylsulfonyl)amino]benzoic acid methyl estermethyl4-methanesulfonamidobenzoate

Show more names

AURORA 2945methyl 4-(methylsulfonamido)benzoate4-mesyl-amino-benz-oic acid methyl ester4-Methanesulfonylamino-benzoic acid methyl esterBenzoic acid, 4-[(methylsulfonyl)amino]-, methyl ester

QFDZXBAQIPTWSB-UHFFFAOYSA-NHMS1609I07ACA79028MFCD00590400STK030880AKOS001613635SB77205BS-28675

Database identifiers

CAS: 50790-28-8
PubChem CID: 669159
EC Number: 830-831-1
Nikkaji: J1.711.925G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 311

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.