4-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 250465
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCCC2)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C14H19NO4S/c16-14(17)6-3-9-15-20(18,19)13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10,15H,1-6,9H2,(H,16,17)
• InChIKey: FVUIMCXWRUBWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)butanoic acid
• Synonyms: 4-[(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD07346353
• PubChem SID: 164306375
• PubChem CID: 7131127

CALCULATED PROPERTIES

• Acid pKa: 3.4757354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24386956
• LogD (pH = 7.4): -1.1240059
• Log P: 2.2588642
• Molar Refractivity: 76.1338 cm^3
• Polarizability: 30.010408 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%