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

C15H9Cl2F3O3S — CID 18788774

IUPAC4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(-c2ccc(S(=O)(=O)Cl)cc2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C15H9Cl2F3O3S/c1-8-6-12(9-2-4-10(5-3-9)24(17,22)23)13(15(18,19)20)7-11(8)14(16)21/h2-7H,1H3
InChIKeyQWKYAUOSVZWSGP-UHFFFAOYSA-N
MW397.20 g/mol
LogP4.99
Rot. Bonds3

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

4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18788774) has the molecular formula C15H9Cl2F3O3S and a molecular weight of 397.20 g/mol. Its IUPAC name is 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18788774
Molecular FormulaC15H9Cl2F3O3S
Molecular Weight397.20 g/mol
Exact Mass395.96
IUPAC Name4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(-c2ccc(S(=O)(=O)Cl)cc2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C15H9Cl2F3O3S/c1-8-6-12(9-2-4-10(5-3-9)24(17,22)23)13(15(18,19)20)7-11(8)14(16)21/h2-7H,1H3
InChIKeyQWKYAUOSVZWSGP-UHFFFAOYSA-N
XLogP4.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 54.99
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-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 18788774) is 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride is Cc1cc(-c2ccc(S(=O)(=O)Cl)cc2)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is QWKYAUOSVZWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3O3S/c1-8-6-12(9-2-4-10(5-3-9)24(17,22)23)13(15(18,19)20)7-11(8)14(16)21/h2-7H,1H3.
What are the key properties of 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 397.20 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorosulfonylphenyl)-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18788774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).