5-[(2-hydroxyethyl)sulfamoyl]-2-methoxybenzoic acid

• ChemBase ID: 311681
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C10H13NO6S/c1-17-9-3-2-7(6-8(9)10(13)14)18(15,16)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
• InChIKey: KDDGABSVNQTIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-hydroxyethyl)sulfamoyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(2-hydroxyethyl)sulfamoyl]-2-methoxybenzoic acid
• Synonyms: 5-{[(2-hydroxyethyl)amino]sulfonyl}-2-methoxybenzoic acid

Database IDs

• CAS Number: 326907-68-0
• MDL Number: MFCD02658803

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.499366
• LogD (pH = 7.4): -3.7968268
• Log P: -0.38723773
• Molar Refractivity: 63.1243 cm^3
• Polarizability: 24.952644 Å^3
• Polar Surface Area: 112.93 Å^2