6-chloro-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione

• ChemBase ID: 85919
• Molecular Formular: C9H7ClO3S
• Molecular Mass: 230.66808
• Monoisotopic Mass: 229.98044276
• SMILES: S1(=O)(=O)c2c(cc(cc2)Cl)C(=O)CC1
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCS2(=O)=O
• InChI: InChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
• InChIKey: ZFZPMYLZPMMUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione; 6-chloro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1$l^{6}-benzothiopyran-1,1,4-trione; 6-chloro-2,3-dihydro-1λ^6-benzothiopyran-1,1,4-trione
• Synonyms: 6-Chloro-2,3-dihydro-4H-thiochromen-4-one 1,1-dioxide; 6-Chloro-1-benzothiopyran-4-one 1,1-dioxide

Database IDs

• CAS Number: 90396-06-8
• MDL Number: MFCD00052999
• PubChem SID: 162073035
• PubChem CID: 2739106

CALCULATED PROPERTIES

• Acid pKa: 13.671991
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0657775
• LogD (pH = 7.4): 1.0657773
• Log P: 1.0657775
• Molar Refractivity: 53.3265 cm^3
• Polarizability: 21.28744 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C
• Hydrophobicity(logP): 1.129

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%