2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride

C12H12ClF3O3S — CID 18927093

IUPAC2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3O3S/c1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyILQHEVIJPXVGMH-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.58
Rot. Bonds4

About 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride

2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927093) has the molecular formula C12H12ClF3O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927093
Molecular FormulaC12H12ClF3O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3O3S/c1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyILQHEVIJPXVGMH-UHFFFAOYSA-N
XLogP3.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
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 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927093) is 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is ILQHEVIJPXVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3S/c1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 328.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).