2-fluoro-5-methylsulfonylbenzoic acid

C8H7FO4S — CID 22467566

IUPAC2-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyACBAHAXPEQHVHO-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.93
Rot. Bonds2

About 2-fluoro-5-methylsulfonylbenzoic acid

2-fluoro-5-methylsulfonylbenzoic acid (PubChem CID 22467566) has the molecular formula C8H7FO4S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonylbenzoic acid
PubChem CID22467566
Molecular FormulaC8H7FO4S
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name2-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyACBAHAXPEQHVHO-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-methylsulfonylbenzoic acid (CID 22467566) is 2-fluoro-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonylbenzoic acid?
The InChIKey is ACBAHAXPEQHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-fluoro-5-methylsulfonylbenzoic acid?
2-fluoro-5-methylsulfonylbenzoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 22467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).