4-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 251179
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H13NO5S/c1-16-7-6-11-17(14,15)9-4-2-8(3-5-9)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: AANXAESNLDUYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05804385
• PubChem SID: 164307089
• PubChem CID: 6463535

CALCULATED PROPERTIES

• Acid pKa: 3.538784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5408016
• LogD (pH = 7.4): -2.950265
• Log P: 0.41356006
• Molar Refractivity: 61.4123 cm^3
• Polarizability: 24.276423 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%