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

C14H14ClF3O3S — CID 18927201

IUPAC4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C14H14ClF3O3S/c1-2-8-6-12(22(20,21)9-4-3-5-9)11(14(16,17)18)7-10(8)13(15)19/h6-7,9H,2-5H2,1H3
InChIKeyPAJCPYICSRRFAB-UHFFFAOYSA-N
MW354.78 g/mol
LogP3.97
Rot. Bonds4

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

4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927201) has the molecular formula C14H14ClF3O3S and a molecular weight of 354.78 g/mol. Its IUPAC name is 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927201
Molecular FormulaC14H14ClF3O3S
Molecular Weight354.78 g/mol
Exact Mass354.03
IUPAC Name4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C14H14ClF3O3S/c1-2-8-6-12(22(20,21)9-4-3-5-9)11(14(16,17)18)7-10(8)13(15)19/h6-7,9H,2-5H2,1H3
InChIKeyPAJCPYICSRRFAB-UHFFFAOYSA-N
XLogP3.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 53.97
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 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride (CID 18927201) is 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride is CCc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is PAJCPYICSRRFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O3S/c1-2-8-6-12(22(20,21)9-4-3-5-9)11(14(16,17)18)7-10(8)13(15)19/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 354.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).