methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate

C15H10ClF3O4S — CID 69322635

IUPACmethyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3O4S/c1-23-14(20)13-8-11(24(21,22)15(17,18)19)6-7-12(13)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyIWNCDRPYQRYGMA-UHFFFAOYSA-N
MW378.76 g/mol
LogP4.09
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate

methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate (PubChem CID 69322635) has the molecular formula C15H10ClF3O4S and a molecular weight of 378.76 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate
PubChem CID69322635
Molecular FormulaC15H10ClF3O4S
Molecular Weight378.76 g/mol
Exact Mass377.99
IUPAC Namemethyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3O4S/c1-23-14(20)13-8-11(24(21,22)15(17,18)19)6-7-12(13)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyIWNCDRPYQRYGMA-UHFFFAOYSA-N
XLogP4.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate (CID 69322635) is methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate is COC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate?
The InChIKey is IWNCDRPYQRYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O4S/c1-23-14(20)13-8-11(24(21,22)15(17,18)19)6-7-12(13)9-2-4-10(16)5-3-9/h2-8H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate?
methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate has a molecular weight of 378.76 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 69322635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).