2-chloro-4-methanesulfonylbenzaldehyde hydrate

• ChemBase ID: 12292
• Molecular Formular: C8H9ClO4S
• Molecular Mass: 236.67266
• Monoisotopic Mass: 235.99100745
• SMILES: C(=O)c1c(cc(cc1)S(=O)(=O)C)Cl.O
• Canonical SMILES: O=Cc1ccc(cc1Cl)S(=O)(=O)C.O
• InChI: InChI=1S/C8H7ClO3S.H2O/c1-13(11,12)7-3-2-6(5-10)8(9)4-7;/h2-5H,1H3;1H2
• InChIKey: QFOMSQSGICPTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methanesulfonylbenzaldehyde hydrate
• IUPAC Traditional name: 2-chloro-4-methanesulfonylbenzaldehyde hydrate
• Synonyms: 2-Chloro-4-(methylsulphonyl)benzaldehyde hydrate; 2-Chloro-4-(methylsulfonyl)benzaldehyde hydrate

Database IDs

• CAS Number: 101349-95-5
• MDL Number: MFCD08166750
• PubChem SID: 160975599
• PubChem CID: 20849937

CALCULATED PROPERTIES

• Acid pKa: 19.661007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1301013
• LogD (pH = 7.4): 1.1301013
• Log P: 1.1301013
• Molar Refractivity: 51.4504 cm^3
• Polarizability: 20.179386 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C(dec); 111-112(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false