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

C15H18ClF3O3S — CID 18927273

IUPAC4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-3-4-5-6-7-23(21,22)13-8-10(2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyDABMIQVUARGNAT-UHFFFAOYSA-N
MW370.82 g/mol
LogP4.75
Rot. Bonds7

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

4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927273) has the molecular formula C15H18ClF3O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927273
Molecular FormulaC15H18ClF3O3S
Molecular Weight370.82 g/mol
Exact Mass370.06
IUPAC Name4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-3-4-5-6-7-23(21,22)13-8-10(2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyDABMIQVUARGNAT-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
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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Related Compounds

N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 160764676
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
CID 54512075
4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927434
4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 19688211
2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
CID 18927185
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
CID 174308093
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 18927273) is 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is CCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is DABMIQVUARGNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O3S/c1-3-4-5-6-7-23(21,22)13-8-10(2)11(14(16)20)9-12(13)15(17,18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 370.82 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).