methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate

C9H9FO5S — CID 66887484

IUPACmethyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
SMILESCOC(=O)c1c(O)cc(S(C)(=O)=O)cc1F
InChIInChI=1S/C9H9FO5S/c1-15-9(12)8-6(10)3-5(4-7(8)11)16(2,13)14/h3-4,11H,1-2H3
InChIKeyRERSIGBDXUQEHF-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.72
Rot. Bonds2

About methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate

methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate (PubChem CID 66887484) has the molecular formula C9H9FO5S and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
PubChem CID66887484
Molecular FormulaC9H9FO5S
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Namemethyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
SMILESCOC(=O)c1c(O)cc(S(C)(=O)=O)cc1F
InChIInChI=1S/C9H9FO5S/c1-15-9(12)8-6(10)3-5(4-7(8)11)16(2,13)14/h3-4,11H,1-2H3
InChIKeyRERSIGBDXUQEHF-UHFFFAOYSA-N
XLogP0.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate?
The IUPAC name of methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate (CID 66887484) is methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate is COC(=O)c1c(O)cc(S(C)(=O)=O)cc1F.
What is the InChIKey of methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate?
The InChIKey is RERSIGBDXUQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5S/c1-15-9(12)8-6(10)3-5(4-7(8)11)16(2,13)14/h3-4,11H,1-2H3.
What are the key properties of methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate?
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate has a molecular weight of 248.23 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate is sourced from PubChem (CID 66887484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).