3-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)propanoic acid

• ChemBase ID: 239788
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCCC2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C13H17NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,14H,1-4,7-8H2,(H,15,16)
• InChIKey: WGVHAEJKQUYTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)propanoic acid
• Synonyms: 3-[(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD06358663
• PubChem SID: 164295698
• PubChem CID: 4868381

CALCULATED PROPERTIES

• Acid pKa: 3.4471645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07220963
• LogD (pH = 7.4): -1.4206777
• Log P: 1.9702029
• Molar Refractivity: 71.3788 cm^3
• Polarizability: 28.180185 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%