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

C15H14FNO4S — CID 18920089

IUPACmethyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1CF
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)13-7-14(22(2,19)20)12(6-11(13)8-16)10-4-3-5-17-9-10/h3-7,9H,8H2,1-2H3
InChIKeyDUMXWDTZRMANSZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.41
Rot. Bonds4

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

methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate (PubChem CID 18920089) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
PubChem CID18920089
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Namemethyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1CF
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)13-7-14(22(2,19)20)12(6-11(13)8-16)10-4-3-5-17-9-10/h3-7,9H,8H2,1-2H3
InChIKeyDUMXWDTZRMANSZ-UHFFFAOYSA-N
XLogP2.41
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate (CID 18920089) is methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1CF.
What is the InChIKey of methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The InChIKey is DUMXWDTZRMANSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-21-15(18)13-7-14(22(2,19)20)12(6-11(13)8-16)10-4-3-5-17-9-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate has a molecular weight of 323.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate is sourced from PubChem (CID 18920089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).