2-fluoro-4-methyl-6-methylsulfonylbenzoic acid

C9H9FO4S — CID 118231631

IUPAC2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H9FO4S/c1-5-3-6(10)8(9(11)12)7(4-5)15(2,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyFWEWYHYTNZQTLP-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.24
Rot. Bonds2

About 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid

2-fluoro-4-methyl-6-methylsulfonylbenzoic acid (PubChem CID 118231631) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
PubChem CID118231631
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H9FO4S/c1-5-3-6(10)8(9(11)12)7(4-5)15(2,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyFWEWYHYTNZQTLP-UHFFFAOYSA-N
XLogP1.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
(2-fluoro-4-methyl-6-methylsulfonylphenyl)methanamine
CID 118231632
2,6-difluoro-4-methylbenzoate
CID 86307703
5-methyl-1,2,3-tris(methylsulfonyl)benzene
CID 91380016
2-azido-6-fluoro-4-methylbenzoic acid
CID 169325245
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136
4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
CID 161199117
2,4-difluoro-6-methylbenzoic acid
CID 119005612
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
2-fluoro-4-methyl-6-[[methyl(propyl)sulfamoyl]amino]benzoic acid
CID 154740202
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 130665453

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid (CID 118231631) is 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid is Cc1cc(F)c(C(=O)O)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid?
The InChIKey is FWEWYHYTNZQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-5-3-6(10)8(9(11)12)7(4-5)15(2,13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid?
2-fluoro-4-methyl-6-methylsulfonylbenzoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-methylsulfonylbenzoic acid is sourced from PubChem (CID 118231631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).