methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate

C16H16FNO4S — CID 67372571

IUPACmethyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18-10-23(2,20)21/h3-9,18H,10H2,1-2H3
InChIKeyQHHLWZVMQZUCLM-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate

methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate (PubChem CID 67372571) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate
PubChem CID67372571
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18-10-23(2,20)21/h3-9,18H,10H2,1-2H3
InChIKeyQHHLWZVMQZUCLM-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate (CID 67372571) is methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NCS(C)(=O)=O)cc2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate?
The InChIKey is QHHLWZVMQZUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-22-16(19)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18-10-23(2,20)21/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate?
methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate has a molecular weight of 337.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate is sourced from PubChem (CID 67372571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).