3-(naphthalene-2-sulfonamido)propanoic acid

• ChemBase ID: 11086
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)
• InChIKey: ZARBMGXIZPSUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(naphthalene-2-sulfonamido)propanoic acid
• Synonyms: 3-[(2-naphthylsulfonyl)amino]propanoic acid; 3-(Naphthalene-2-sulfonylamino)propionic acid

Database IDs

• CAS Number: 100394-14-7
• MDL Number: MFCD01249750
• PubChem SID: 160974393
• PubChem CID: 362740

CALCULATED PROPERTIES

• Acid pKa: 3.646678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3428928
• LogD (pH = 7.4): -1.8195567
• Log P: 1.5074254
• Molar Refractivity: 70.3468 cm^3
• Polarizability: 29.14447 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.94

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%