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

C15H13FO4S — CID 171905829

IUPAC2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H13FO4S/c1-9-6-14(16)13(15(17)18)8-12(9)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyIVWJUVFFVPCENF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.90
Rot. Bonds3

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

2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid (PubChem CID 171905829) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
PubChem CID171905829
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H13FO4S/c1-9-6-14(16)13(15(17)18)8-12(9)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyIVWJUVFFVPCENF-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

4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
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
2-fluoro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 64984855
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
3,5-difluoro-4-(3-methylsulfonylphenyl)benzamide
CID 172648780
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
CID 171905843
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid (CID 171905829) is 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid is Cc1cc(F)c(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid?
The InChIKey is IVWJUVFFVPCENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-9-6-14(16)13(15(17)18)8-12(9)10-4-3-5-11(7-10)21(2,19)20/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid?
2-fluoro-4-methyl-5-(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 2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 171905829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).