3-(chlorosulfonyl)naphthalene-1-carboxylic acid

• ChemBase ID: 282336
• Molecular Formular: C11H7ClO4S
• Molecular Mass: 270.68888
• Monoisotopic Mass: 269.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c2c(c1)cccc2)Cl
• Canonical SMILES: OC(=O)c1cc(cc2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H7ClO4S/c12-17(15,16)8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,(H,13,14)
• InChIKey: JRFYPKSICGXQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)naphthalene-1-carboxylic acid
• Synonyms: 3-(chlorosulfonyl)naphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD17977210
• PubChem SID: 180667867
• PubChem CID: 50990500

CALCULATED PROPERTIES

• Acid pKa: 3.2927477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37687328
• LogD (pH = 7.4): -0.8610182
• Log P: 2.5666084
• Molar Refractivity: 63.9586 cm^3
• Polarizability: 26.219822 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%