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

C16H12ClF3O3S — CID 18927333

IUPAC4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C16H12ClF3O3S/c1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3
InChIKeyMCAOLDRYUUMGKP-UHFFFAOYSA-N
MW376.78 g/mol
LogP4.48
Rot. Bonds4

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

4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927333) has the molecular formula C16H12ClF3O3S and a molecular weight of 376.78 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927333
Molecular FormulaC16H12ClF3O3S
Molecular Weight376.78 g/mol
Exact Mass376.01
IUPAC Name4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C16H12ClF3O3S/c1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3
InChIKeyMCAOLDRYUUMGKP-UHFFFAOYSA-N
XLogP4.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 159287483
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
CID 18927372
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927180
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174560871
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927273
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1339520
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
4-ethyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 119003631
4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 22445897
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712198

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride (CID 18927333) is 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride is CCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is MCAOLDRYUUMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3S/c1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 376.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).