2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-sulfopropanoic acid

• ChemBase ID: 131698
• Molecular Formular: C15H18N2O7S2
• Molecular Mass: 402.44262
• Monoisotopic Mass: 402.05554293
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CS(=O)(=O)O
• InChI: InChI=1S/C15H18N2O7S2/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)26(23,24)16-12(15(18)19)9-25(20,21)22/h3-8,12,16H,9H2,1-2H3,(H,18,19)(H,20,21,22)
• InChIKey: ZVOGQJUKPIENKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-sulfopropanoic acid
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-sulfopropanoic acid
• Synonyms: Dansyl-L-cysteic acid

Database IDs

• CAS Number: 28223-61-2
• MDL Number: MFCD00278846
• PubChem SID: 24894216; 162225975
• PubChem CID: 4654432

CALCULATED PROPERTIES

• Acid pKa: -1.3331689
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.7248845
• LogD (pH = 7.4): -5.2326584
• Log P: -0.44028136
• Molar Refractivity: 94.5076 cm^3
• Polarizability: 38.706264 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C