4-[(2-hydroxyethyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 257482
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(N(CCO)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO5S/c1-11(6-7-12)17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,12H,6-7H2,1H3,(H,13,14)
• InChIKey: ILBYWGZPGJHUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD11505454
• PubChem SID: 164313392
• PubChem CID: 39870109

CALCULATED PROPERTIES

• Acid pKa: 3.534673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9642067
• LogD (pH = 7.4): -3.370628
• Log P: -0.005890387
• Molar Refractivity: 61.5578 cm^3
• Polarizability: 24.20872 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%