methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate

C14H12FNO4S — CID 18920021

IUPACmethyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1F
InChIInChI=1S/C14H12FNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3
InChIKeyXEBCNLVXZNWIHX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate

methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate (PubChem CID 18920021) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
PubChem CID18920021
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Namemethyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1F
InChIInChI=1S/C14H12FNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3
InChIKeyXEBCNLVXZNWIHX-UHFFFAOYSA-N
XLogP2.08
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate (CID 18920021) is methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1F.
What is the InChIKey of methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The InChIKey is XEBCNLVXZNWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3.
What are the key properties of methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate has a molecular weight of 309.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate is sourced from PubChem (CID 18920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).