methyl 5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxylate

• ChemBase ID: 274982
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(c1cc2C(C(=O)OC)COc2cc1)N
• Canonical SMILES: COC(=O)C1COc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C10H11NO5S/c1-15-10(12)8-5-16-9-3-2-6(4-7(8)9)17(11,13)14/h2-4,8H,5H2,1H3,(H2,11,13,14)
• InChIKey: XVRDIPFZLGLUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxylate
• Synonyms: methyl 5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxylate

Database IDs

• MDL Number: MFCD18839043
• PubChem SID: 164330892
• PubChem CID: 54593451

CALCULATED PROPERTIES

• Acid pKa: 10.447239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.013964489
• LogD (pH = 7.4): -0.014305084
• Log P: -0.0139601445
• Molar Refractivity: 58.8437 cm^3
• Polarizability: 23.815628 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.07

Product Information

• Purity: 95%