Ethyl 5-isocyanato-2-methylbenzene-1-sulfonate

HCID 54358193

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 66347-31-7
Standard SMILES: CCOS(=O)(=O)c1cc(N=C=O)ccc1C
InChIKey: UKPOZTCTTIZXDZ-UHFFFAOYSA-N
Molecular formula: C10H11NO4S
Average molar mass: 241.27 g/mol
Monoisotopic mass: 241.04087901

Names & identifiers

Preferred name: Ethyl 5-isocyanato-2-methylbenzene-1-sulfonate
IUPAC: ethyl 5-isocyanato-2-methylbenzenesulfonate

Names & synonyms

66347-31-7Ethyl 5-isocyanato-2-methylbenzene-1-sulfonateSCHEMBL11290732DTXSID90710803UKPOZTCTTIZXDZ-UHFFFAOYSA-N4-isocyanatotoluene-2-sulphonic acid ethyl ester

Database identifiers

CAS: 66347-31-7
PubChem CID: 54358193
DTXSID: DTXSID90710803

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 81.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 367

Related reactions

2 records

New reaction record

HRID 128160As productuspto-grants-1981_03

HRID 2285883As productuspto-grants-1982_04

Compound notes

Loading…