2-[4-(chlorosulfonyl)phenoxy]acetic acid

• ChemBase ID: 256563
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: S(=O)(=O)(c1ccc(OCC(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO5S/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: NSVSCKUCAQQETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chlorosulfonyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)phenoxyacetic acid
• Synonyms: [4-(chlorosulfonyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09947771
• PubChem SID: 164312473
• PubChem CID: 14720606

CALCULATED PROPERTIES

• Acid pKa: 2.3573558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7537628
• LogD (pH = 7.4): -2.2764878
• Log P: 1.2398609
• Molar Refractivity: 52.8 cm^3
• Polarizability: 21.46457 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.622

Product Information

• Purity: 95%