4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride

C15H12ClFO3S — CID 10830024

IUPAC4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H12ClFO3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(21(2,19)20)8-12(9)15(16)18/h3-8H,1-2H3
InChIKeyQUCPPWKNEZPFTG-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.58
Rot. Bonds3

About 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride

4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 10830024) has the molecular formula C15H12ClFO3S and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID10830024
Molecular FormulaC15H12ClFO3S
Molecular Weight326.78 g/mol
Exact Mass326.02
IUPAC Name4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H12ClFO3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(21(2,19)20)8-12(9)15(16)18/h3-8H,1-2H3
InChIKeyQUCPPWKNEZPFTG-UHFFFAOYSA-N
XLogP3.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride (CID 10830024) is 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride is Cc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is QUCPPWKNEZPFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(21(2,19)20)8-12(9)15(16)18/h3-8H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride?
4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 326.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 10830024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).