4-(methylsulfanyl)-2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 233768
• Molecular Formular: C15H17NO4S2
• Molecular Mass: 339.42978
• Monoisotopic Mass: 339.05990003
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1cc2c(cc1)cccc2
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)
• InChIKey: ALNVNZHBLAJGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 4-(methylthio)-2-[(2-naphthylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02043449
• PubChem SID: 164289678
• PubChem CID: 3408560

CALCULATED PROPERTIES

• Acid pKa: 3.4623969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46280015
• LogD (pH = 7.4): -0.89649314
• Log P: 2.4906054
• Molar Refractivity: 87.23 cm^3
• Polarizability: 35.88501 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 341 - 343°C
• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%