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

C14H16ClF3O3S — CID 18927183

IUPAC2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C14H16ClF3O3S/c1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3
InChIKeyBMUKOHOXGUDXQM-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.36
Rot. Bonds6

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

2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927183) has the molecular formula C14H16ClF3O3S and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927183
Molecular FormulaC14H16ClF3O3S
Molecular Weight356.79 g/mol
Exact Mass356.05
IUPAC Name2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C14H16ClF3O3S/c1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3
InChIKeyBMUKOHOXGUDXQM-UHFFFAOYSA-N
XLogP4.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927183) is 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is BMUKOHOXGUDXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O3S/c1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 356.79 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).