4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride

C14H16ClF3O3S — CID 18927098

IUPAC4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(C)(C)C)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C14H16ClF3O3S/c1-5-8-6-11(22(20,21)13(2,3)4)10(14(16,17)18)7-9(8)12(15)19/h6-7H,5H2,1-4H3
InChIKeyQRNRCDJDDHZWDJ-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.22
Rot. Bonds3

About 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride

4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927098) has the molecular formula C14H16ClF3O3S and a molecular weight of 356.79 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927098
Molecular FormulaC14H16ClF3O3S
Molecular Weight356.79 g/mol
Exact Mass356.05
IUPAC Name4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(C)(C)C)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C14H16ClF3O3S/c1-5-8-6-11(22(20,21)13(2,3)4)10(14(16,17)18)7-9(8)12(15)19/h6-7H,5H2,1-4H3
InChIKeyQRNRCDJDDHZWDJ-UHFFFAOYSA-N
XLogP4.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.22
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-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride (CID 18927098) is 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride is CCc1cc(S(=O)(=O)C(C)(C)C)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is QRNRCDJDDHZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O3S/c1-5-8-6-11(22(20,21)13(2,3)4)10(14(16,17)18)7-9(8)12(15)19/h6-7H,5H2,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 356.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).