2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride

C16H20ClF3O3S — CID 18927088

IUPAC2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C16H20ClF3O3S/c1-3-5-6-7-8-24(22,23)14-9-11(4-2)12(15(17)21)10-13(14)16(18,19)20/h9-10H,3-8H2,1-2H3
InChIKeyUEFHTYWIKLRWDK-UHFFFAOYSA-N
MW384.85 g/mol
LogP5.00
Rot. Bonds8

About 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride

2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927088) has the molecular formula C16H20ClF3O3S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927088
Molecular FormulaC16H20ClF3O3S
Molecular Weight384.85 g/mol
Exact Mass384.08
IUPAC Name2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C16H20ClF3O3S/c1-3-5-6-7-8-24(22,23)14-9-11(4-2)12(15(17)21)10-13(14)16(18,19)20/h9-10H,3-8H2,1-2H3
InChIKeyUEFHTYWIKLRWDK-UHFFFAOYSA-N
XLogP5.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.85
LogP ≤ 55.00
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-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927088) is 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is UEFHTYWIKLRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3O3S/c1-3-5-6-7-8-24(22,23)14-9-11(4-2)12(15(17)21)10-13(14)16(18,19)20/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 384.85 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).