5-(dimethylamino)naphthalene-2-sulfonic acid

• ChemBase ID: 5324
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: c1c(ccc2c(cccc12)N(C)C)S(=O)(=O)O
• Canonical SMILES: CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C
• InChI: InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
• InChIKey: VENHBDIMAAXWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)naphthalene-2-sulfonic acid
• IUPAC Traditional name: 5-(dimethylamino)naphthalene-2-sulfonic acid
• Synonyms: 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID

Database IDs

• PubChem SID: 99444155; 160968753
• PubChem CID: 4474224

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.0403948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5514901
• LogD (pH = 7.4): -0.10043349
• Log P: 1.2069373
• Molar Refractivity: 67.5593 cm^3
• Polarizability: 27.218283 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.9
• LOG S: -2.97
• Solubility (Water): 2.70e-01 g/l

DETAILS

DrugBank - DB07684

Drug information: experimental