4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid

C15H13FO4S — CID 172914117

IUPAC4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C15H13FO4S/c1-9-6-13(15(17)18)12(8-14(9)16)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyYOBUSVKZLZQSJH-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.90
Rot. Bonds3

About 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid

4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid (PubChem CID 172914117) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
PubChem CID172914117
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C15H13FO4S/c1-9-6-13(15(17)18)12(8-14(9)16)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyYOBUSVKZLZQSJH-UHFFFAOYSA-N
XLogP2.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
CID 171905829
4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
CID 172914147
6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
CID 171390970
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
5-fluoro-4-methyl-2-(4-methylphenyl)benzoic acid
CID 172914061
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
2-(2,4-difluorophenyl)-4-fluoro-5-methylbenzoic acid
CID 172914103
5-fluoro-2-(2-fluoro-3-methylphenyl)-4-methylbenzoic acid
CID 172914042

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid (CID 172914117) is 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid is Cc1cc(C(=O)O)c(-c2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid?
The InChIKey is YOBUSVKZLZQSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-9-6-13(15(17)18)12(8-14(9)16)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid?
4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 172914117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).