2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride

C9H6ClF3O3S — CID 11808291

IUPAC2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cl
InChIInChI=1S/C9H6ClF3O3S/c1-17(15,16)7-4-5(9(11,12)13)2-3-6(7)8(10)14/h2-4H,1H3
InChIKeySSFHJYALDMCLPO-UHFFFAOYSA-N
MW286.66 g/mol
LogP2.49
Rot. Bonds2

About 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride

2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride (PubChem CID 11808291) has the molecular formula C9H6ClF3O3S and a molecular weight of 286.66 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride
PubChem CID11808291
Molecular FormulaC9H6ClF3O3S
Molecular Weight286.66 g/mol
Exact Mass285.97
IUPAC Name2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cl
InChIInChI=1S/C9H6ClF3O3S/c1-17(15,16)7-4-5(9(11,12)13)2-3-6(7)8(10)14/h2-4H,1H3
InChIKeySSFHJYALDMCLPO-UHFFFAOYSA-N
XLogP2.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 52.49
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 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride (CID 11808291) is 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cl.
What is the InChIKey of 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is SSFHJYALDMCLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3S/c1-17(15,16)7-4-5(9(11,12)13)2-3-6(7)8(10)14/h2-4H,1H3.
What are the key properties of 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride?
2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 286.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 11808291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).