{[4-(hexylsulfamoyl)phenyl]carbamoyl}formic acid

• ChemBase ID: 60513
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(=O)O)cc1)NCCCCCC
• Canonical SMILES: CCCCCCNS(=O)(=O)c1ccc(cc1)NC(=O)C(=O)O
• InChI: InChI=1S/C14H20N2O5S/c1-2-3-4-5-10-15-22(20,21)12-8-6-11(7-9-12)16-13(17)14(18)19/h6-9,15H,2-5,10H2,1H3,(H,16,17)(H,18,19)
• InChIKey: PKHYXGWNQGIAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(hexylsulfamoyl)phenyl]carbamoyl}formic acid
• IUPAC Traditional name: {[4-(hexylsulfamoyl)phenyl]carbamoyl}formic acid
• Synonyms: ({4-[(Hexylamino)sulfonyl]phenyl}amino)-(oxo)acetic acid

Database IDs

• MDL Number: MFCD09443967
• PubChem SID: 162026254
• PubChem CID: 17204468

CALCULATED PROPERTIES

• Acid pKa: 1.7586513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1190966
• LogD (pH = 7.4): -1.3136252
• Log P: 2.2132936
• Molar Refractivity: 82.8461 cm^3
• Polarizability: 32.141502 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false