3-[4-(azepane-1-sulfonyl)phenyl]propanoic acid

• ChemBase ID: 241099
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H21NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-6,8-9H,1-4,7,10-12H2,(H,17,18)
• InChIKey: XSYFXXZHIBXOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(azepane-1-sulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(azepane-1-sulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD06363472
• PubChem SID: 164297009
• PubChem CID: 2554519

CALCULATED PROPERTIES

• Acid pKa: 3.2778914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20006554
• LogD (pH = 7.4): -1.0268097
• Log P: 2.4038804
• Molar Refractivity: 80.6609 cm^3
• Polarizability: 31.990046 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%