Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate

HCID 735868CAS 205873-28-5

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1
InChIKey: NVOKZHQKGPZQFP-UHFFFAOYSA-N
Molecular formula: C11H11NO4S
Average molar mass: 253.28 g/mol
Monoisotopic mass: 253.04087883

Names & identifiers

Preferred name: Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate
IUPAC: methyl 5-methylsulfonyl-1H-indole-2-carboxylate
English name: Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate
Molecular formula: C11H11NO4S
Molecular weight: 253.27

Names & synonyms

Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylateRefChem:816777205873-28-5methyl 5-methylsulfonyl-1H-indole-2-carboxylateMFCD00216478C11H11NO4Smethyl 5-(methylsulfonyl)indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-(methylsulfonyl)-, methyl estermethyl 5-metmethyl 5-methylsulphonylindole-2-carboxylateOprea1_8362785-methanesulfonylindole-2-carboxylic acid methyl ester

Show more names

LABOTEST-BB LT00441289METHYL 5-METHYLSULFONYLINDOLE-2-CARBOXYLATEMethyl 5-methylsulphonylindole-2-carboxylate,95%2-(Methoxycarbonyl)-5-(methylsulphonyl)-1H-indole3-methyl-5-methylsulfonyl-1H-indole-2-carboxylateMethyl 5-Methylsulphonylindole-2-carboxylate, 95% 2.5GRMethyl 5-(methylsulphonyl)-1H-indole-2-carboxylate 95+%5-(METHYLSULFONYL)-INDOLE-2-CARBOXYLIC ACID METHYL ESTER

SCHEMBL25761165-(Methylsulfonyl)indole-2-carboxylic acid methyl esterDTXSID50352869NVOKZHQKGPZQFP-UHFFFAOYSA-NSBB057595AKOS015852541BP-12384DS-13628

Database identifiers

CAS: 205873-28-5
PubChem CID: 735868
DTXSID: DTXSID50352869
EC Number: 674-201-2
Nikkaji: J1.411.535H

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 84.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 400

Physicochemical properties

Melting point: 175 · 175-179 °C
Boiling point: 508.1 · 508.1±43.0 °C(Predicted)
Density: 1.3854 · 1.3854 (rough estimate)
refractive index: 1.479 · 1.4790 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 13.49 · 13.49±0.30(Predicted)
CAS DataBase Reference: 205873 · 205873-28-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Safety Statements: 24 · 24/25
HS Code: 29339980 · 29339980

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, P317, 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.