methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate

C15H13F2NO4S — CID 18920094

IUPACmethyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)F
InChIInChI=1S/C15H13F2NO4S/c1-22-15(19)12-7-13(23(2,20)21)10(6-11(12)14(16)17)9-4-3-5-18-8-9/h3-8,14H,1-2H3
InChIKeyBTRFLTVLZBSAHJ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate

methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate (PubChem CID 18920094) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
PubChem CID18920094
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Namemethyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)F
InChIInChI=1S/C15H13F2NO4S/c1-22-15(19)12-7-13(23(2,20)21)10(6-11(12)14(16)17)9-4-3-5-18-8-9/h3-8,14H,1-2H3
InChIKeyBTRFLTVLZBSAHJ-UHFFFAOYSA-N
XLogP2.88
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate (CID 18920094) is methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1C(F)F.
What is the InChIKey of methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The InChIKey is BTRFLTVLZBSAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-22-15(19)12-7-13(23(2,20)21)10(6-11(12)14(16)17)9-4-3-5-18-8-9/h3-8,14H,1-2H3.
What are the key properties of methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate has a molecular weight of 341.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate is sourced from PubChem (CID 18920094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).