5-[(2-methoxyethyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 237339
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H15NO5S/c1-8-3-4-9(7-10(8)11(13)14)18(15,16)12-5-6-17-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: UYUYYHVCJNFKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06349005
• PubChem SID: 164293249
• PubChem CID: 2119876

CALCULATED PROPERTIES

• Acid pKa: 3.6264176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94288933
• LogD (pH = 7.4): -2.407017
• Log P: 0.92698145
• Molar Refractivity: 66.4535 cm^3
• Polarizability: 26.026497 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%