methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate

C15H12F3NO4S — CID 18920001

IUPACmethyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4S/c1-23-14(20)11-7-13(24(2,21)22)10(6-12(11)15(16,17)18)9-4-3-5-19-8-9/h3-8H,1-2H3
InChIKeySHCJXJLKHYVAFW-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.96
Rot. Bonds3

About methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate

methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate (PubChem CID 18920001) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate
PubChem CID18920001
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Namemethyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4S/c1-23-14(20)11-7-13(24(2,21)22)10(6-12(11)15(16,17)18)9-4-3-5-19-8-9/h3-8H,1-2H3
InChIKeySHCJXJLKHYVAFW-UHFFFAOYSA-N
XLogP2.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate (CID 18920001) is methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)(F)F.
What is the InChIKey of methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate?
The InChIKey is SHCJXJLKHYVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-23-14(20)11-7-13(24(2,21)22)10(6-12(11)15(16,17)18)9-4-3-5-19-8-9/h3-8H,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate?
methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate has a molecular weight of 359.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 18920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).