methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate

C14H12FNO4S — CID 102311210

IUPACmethyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(F)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C14H12FNO4S/c1-20-14(17)11-7-5-10(6-8-11)13(15)21(18,19)12-4-2-3-9-16-12/h2-9,13H,1H3
InChIKeyDKQYPLYXLVDLGV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate

methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate (PubChem CID 102311210) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
PubChem CID102311210
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Namemethyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(F)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C14H12FNO4S/c1-20-14(17)11-7-5-10(6-8-11)13(15)21(18,19)12-4-2-3-9-16-12/h2-9,13H,1H3
InChIKeyDKQYPLYXLVDLGV-UHFFFAOYSA-N
XLogP2.31
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate?
The IUPAC name of methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate (CID 102311210) is methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate?
The canonical SMILES for methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate is COC(=O)c1ccc(C(F)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate?
The InChIKey is DKQYPLYXLVDLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-20-14(17)11-7-5-10(6-8-11)13(15)21(18,19)12-4-2-3-9-16-12/h2-9,13H,1H3.
What are the key properties of methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate?
methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate has a molecular weight of 309.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate is sourced from PubChem (CID 102311210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).