6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 265416
• Molecular Formular: C10H9ClO5S
• Molecular Mass: 276.69346
• Monoisotopic Mass: 275.98592207
• SMILES: S(=O)(=O)(c1cc2CC(C(=O)O)COc2cc1)Cl
• Canonical SMILES: OC(=O)C1COc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO5S/c11-17(14,15)8-1-2-9-6(4-8)3-7(5-16-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)
• InChIKey: ZIMPRNQMDJRHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444528
• PubChem SID: 164321326
• PubChem CID: 16228017

CALCULATED PROPERTIES

• Acid pKa: 2.8690379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95532584
• LogD (pH = 7.4): -1.8632367
• Log P: 1.6249868
• Molar Refractivity: 60.7119 cm^3
• Polarizability: 24.386124 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.334

Product Information

• Purity: 95%