6-(4-methoxybenzenesulfonamido)hexanoic acid

• ChemBase ID: 122426
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C13H19NO5S/c1-19-11-6-8-12(9-7-11)20(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)
• InChIKey: GPRPNZJUBMXNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxybenzenesulfonamido)hexanoic acid
• IUPAC Traditional name: 6-(4-methoxybenzenesulfonamido)hexanoic acid
• Synonyms: 6-(4-methoxyphenylsulfonamido)hexanoic acid

Database IDs

• PubChem SID: 162216779
• PubChem CID: 4146459

CALCULATED PROPERTIES

• Acid pKa: 3.504795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44899255
• LogD (pH = 7.4): -1.8362118
• Log P: 1.5380759
• Molar Refractivity: 74.3168 cm^3
• Polarizability: 29.760328 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true