5-(chlorosulfonyl)-2-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 272695
• Molecular Formular: C10H11ClO6S
• Molecular Mass: 294.70874
• Monoisotopic Mass: 293.99648675
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OCCOC)Cl
• Canonical SMILES: COCCOc1ccc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO6S/c1-16-4-5-17-9-3-2-7(18(11,14)15)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: NUUDSNKTGXEATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-(2-methoxyethoxy)benzoic acid
• Synonyms: 5-(chlorosulfonyl)-2-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11103722
• PubChem SID: 164328605
• PubChem CID: 43145256

CALCULATED PROPERTIES

• Acid pKa: 3.3548143
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7582322
• LogD (pH = 7.4): -2.0414155
• Log P: 1.3724849
• Molar Refractivity: 65.0151 cm^3
• Polarizability: 25.82679 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.489

Product Information

• Purity: 95%