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

C15H18ClF3O3S — CID 18927126

IUPAC2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-3-5-6-7-23(21,22)13-8-10(4-2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyCJHPZPDBLRSSFL-UHFFFAOYSA-N
MW370.82 g/mol
LogP4.61
Rot. Bonds7

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

2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927126) has the molecular formula C15H18ClF3O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927126
Molecular FormulaC15H18ClF3O3S
Molecular Weight370.82 g/mol
Exact Mass370.06
IUPAC Name2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-3-5-6-7-23(21,22)13-8-10(4-2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyCJHPZPDBLRSSFL-UHFFFAOYSA-N
XLogP4.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.61
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-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 18927126) is 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCCCS(=O)(=O)c1cc(CC)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is CJHPZPDBLRSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O3S/c1-3-5-6-7-23(21,22)13-8-10(4-2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 370.82 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).