2-(3-fluoro-4-methoxybenzenesulfonamido)pentanoic acid

• ChemBase ID: 96059
• Molecular Formular: C12H16FNO5S
• Molecular Mass: 305.3225432
• Monoisotopic Mass: 305.07332184
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C12H16FNO5S/c1-3-4-10(12(15)16)14-20(17,18)8-5-6-11(19-2)9(13)7-8/h5-7,10,14H,3-4H2,1-2H3,(H,15,16)
• InChIKey: IZUGHSSVIHUXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: 2-(3-fluoro-4-methoxybenzenesulfonamido)pentanoic acid
• Synonyms: 2-[(3-Fluoro-4-methoxyphenyl)sulphonylamino]pentanoic acid

Database IDs

• MDL Number: MFCD09901722
• PubChem SID: 162082708
• PubChem CID: 24220800

CALCULATED PROPERTIES

• Acid pKa: 2.8468952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79806983
• LogD (pH = 7.4): -1.6905632
• Log P: 1.801822
• Molar Refractivity: 69.4957 cm^3
• Polarizability: 27.71717 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant