7-(chlorosulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 262513
• Molecular Formular: C9H7ClO6S
• Molecular Mass: 278.66628
• Monoisotopic Mass: 277.96518662
• SMILES: S(=O)(=O)(c1cc(c2c(c1)OCCO2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)
• InChIKey: NCSFGFOXYGSSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chlorosulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 7-(chlorosulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 7-(chlorosulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09042610
• PubChem SID: 164318423
• PubChem CID: 6455316

CALCULATED PROPERTIES

• Acid pKa: 3.1180565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2636079
• LogD (pH = 7.4): -2.3685172
• Log P: 1.0902643
• Molar Refractivity: 58.4658 cm^3
• Polarizability: 23.315575 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%