4-(methoxysulfamoyl)benzoic acid

• ChemBase ID: 257514
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(NOC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CONS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9NO5S/c1-14-9-15(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: MGOWUCRXWXVRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxysulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(methoxysulfamoyl)benzoic acid
• Synonyms: 4-[(methoxyamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD11505469
• PubChem SID: 164313424
• PubChem CID: 39870175

CALCULATED PROPERTIES

• Acid pKa: 3.495218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.384034
• LogD (pH = 7.4): -2.7435763
• Log P: 0.6116385
• Molar Refractivity: 51.719 cm^3
• Polarizability: 20.64174 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.24

Product Information

• Purity: 95%