2,6-bis(4-fluorobenzenesulfonamido)hexanoic acid

• ChemBase ID: 232487
• Molecular Formular: C18H20F2N2O6S2
• Molecular Mass: 462.4880064
• Monoisotopic Mass: 462.07308481
• SMILES: S(=O)(=O)(NC(C(=O)O)CCCCNS(=O)(=O)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NCCCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20F2N2O6S2/c19-13-4-8-15(9-5-13)29(25,26)21-12-2-1-3-17(18(23)24)22-30(27,28)16-10-6-14(20)7-11-16/h4-11,17,21-22H,1-3,12H2,(H,23,24)
• InChIKey: WCQZXULHSJMWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(4-fluorobenzenesulfonamido)hexanoic acid
• IUPAC Traditional name: 2,6-bis(4-fluorobenzenesulfonamido)hexanoic acid
• Synonyms: 2,6-bis{[(4-fluorophenyl)sulfonyl]amino}hexanoic acid

Database IDs

• MDL Number: MFCD04610721
• PubChem SID: 164288397
• PubChem CID: 3407067

CALCULATED PROPERTIES

• Acid pKa: 2.8350627
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.17869316
• LogD (pH = 7.4): -1.0629574
• Log P: 2.4316149
• Molar Refractivity: 104.6299 cm^3
• Polarizability: 41.665474 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%