2-amino-6-[2-(sulfooxy)ethanesulfonyl]naphthalene-1-sulfonic acid

• ChemBase ID: 798222
• Molecular Formular: C12H13NO9S3
• Molecular Mass: 411.42792
• Monoisotopic Mass: 410.975244
• SMILES: c1cc2c(cc1S(=O)(=O)CCOS(=O)(=O)O)ccc(c2S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc2c(c1S(=O)(=O)O)ccc(c2)S(=O)(=O)CCOS(=O)(=O)O
• InChI: InChI=1S/C12H13NO9S3/c13-11-4-1-8-7-9(2-3-10(8)12(11)24(16,17)18)23(14,15)6-5-22-25(19,20)21/h1-4,7H,5-6,13H2,(H,16,17,18)(H,19,20,21)
• InChIKey: FSRFGSIFTOWRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[2-(sulfooxy)ethanesulfonyl]naphthalene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-6-[2-(sulfooxy)ethanesulfonyl]naphthalene-1-sulfonic acid
• Synonyms: 2-amino-6-(2-(sulfooxy)ethylsulfonyl)Naphthalene-1-sulfonic acid

Database IDs

• CAS Number: 81417-89-2

CALCULATED PROPERTIES

• Acid pKa: -3.6906047
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.06333
• LogD (pH = 7.4): -5.0804896
• Log P: -2.5322406
• Molar Refractivity: 87.6222 cm^3
• Polarizability: 36.959007 Å^3
• Polar Surface Area: 178.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%