2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride

C12H12ClF3O3S — CID 18927166

IUPAC2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(S(=O)(=O)C(C)C)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-6(2)20(18,19)10-4-7(3)8(11(13)17)5-9(10)12(14,15)16/h4-6H,1-3H3
InChIKeyLZFBXTDGTKFCKI-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.57
Rot. Bonds3

About 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride

2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927166) has the molecular formula C12H12ClF3O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927166
Molecular FormulaC12H12ClF3O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(S(=O)(=O)C(C)C)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-6(2)20(18,19)10-4-7(3)8(11(13)17)5-9(10)12(14,15)16/h4-6H,1-3H3
InChIKeyLZFBXTDGTKFCKI-UHFFFAOYSA-N
XLogP3.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927166) is 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride is Cc1cc(S(=O)(=O)C(C)C)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is LZFBXTDGTKFCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3S/c1-6(2)20(18,19)10-4-7(3)8(11(13)17)5-9(10)12(14,15)16/h4-6H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 328.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).