2-chloro-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 237329
• Molecular Formular: C10H12ClNO5S
• Molecular Mass: 293.72398
• Monoisotopic Mass: 293.01247117
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C10H12ClNO5S/c1-17-5-4-12-18(15,16)7-2-3-9(11)8(6-7)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
• InChIKey: BDINULDLEKHNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06348999
• PubChem SID: 164293239
• PubChem CID: 2119859

CALCULATED PROPERTIES

• Acid pKa: 2.7417245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6735044
• LogD (pH = 7.4): -2.482894
• Log P: 1.0176047
• Molar Refractivity: 66.2171 cm^3
• Polarizability: 26.257849 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%