Benzoic acid, 5-isobutoxy-2-sulfamoyl-, methyl ester

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Basic information

CAS: 70017-20-8
Standard SMILES: COC(=O)c1cc(OCC(C)C)ccc1S(N)(=O)=O
InChIKey: IUSXEUQBVFGGRQ-UHFFFAOYSA-N
Molecular formula: C12H17NO5S
Average molar mass: 287.33 g/mol
Monoisotopic mass: 287.08274382

Names & identifiers

Preferred name: Benzoic acid, 5-isobutoxy-2-sulfamoyl-, methyl ester
IUPAC: methyl 5-(2-methylpropoxy)-2-sulfamoylbenzoate

Names & synonyms

5-Isobutoxy-2-sulfamoylbenzoic acid methyl esterBENZOIC ACID, 5-ISOBUTOXY-2-SULFAMOYL-, METHYL ESTERBRN 298948170017-20-8DTXSID40220285RefChem:327688DTXCID40142776methyl 5-(2-methylpropoxy)-2-sulfamoylbenzoate

Database identifiers

CAS: 70017-20-8
PubChem CID: 50949
DTXSID: DTXSID40220285
Nikkaji: J83.429G

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 401

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Compound notes

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