(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

C15H11ClF2O4S — CID 55310263

IUPAC(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H11ClF2O4S/c16-12-3-1-2-10(8-12)9-22-14(19)11-4-6-13(7-5-11)23(20,21)15(17)18/h1-8,15H,9H2
InChIKeyJFQPUIKUWDTRKH-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.69
Rot. Bonds5

About (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 55310263) has the molecular formula C15H11ClF2O4S and a molecular weight of 360.77 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID55310263
Molecular FormulaC15H11ClF2O4S
Molecular Weight360.77 g/mol
Exact Mass360.00
IUPAC Name(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H11ClF2O4S/c16-12-3-1-2-10(8-12)9-22-14(19)11-4-6-13(7-5-11)23(20,21)15(17)18/h1-8,15H,9H2
InChIKeyJFQPUIKUWDTRKH-UHFFFAOYSA-N
XLogP3.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
(3-chlorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 65124799
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl quinoxaline-6-carboxylate
CID 7677097

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 55310263) is (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1cccc(Cl)c1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is JFQPUIKUWDTRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O4S/c16-12-3-1-2-10(8-12)9-22-14(19)11-4-6-13(7-5-11)23(20,21)15(17)18/h1-8,15H,9H2.
What are the key properties of (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 360.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 55310263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).