2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid

C15H11F3O4S — CID 172648599

IUPAC2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1
InChIInChI=1S/C15H11F3O4S/c1-23(21,22)11-4-2-3-9(7-11)13-8-10(15(16,17)18)5-6-12(13)14(19)20/h2-8H,1H3,(H,19,20)
InChIKeyOUPVTOJXHQYUHD-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.47
Rot. Bonds3

About 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid

2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 172648599) has the molecular formula C15H11F3O4S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
PubChem CID172648599
Molecular FormulaC15H11F3O4S
Molecular Weight344.31 g/mol
Exact Mass344.03
IUPAC Name2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1
InChIInChI=1S/C15H11F3O4S/c1-23(21,22)11-4-2-3-9(7-11)13-8-10(15(16,17)18)5-6-12(13)14(19)20/h2-8H,1H3,(H,19,20)
InChIKeyOUPVTOJXHQYUHD-UHFFFAOYSA-N
XLogP3.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.47
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
6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
CID 171390970
4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
3-(3-methylsulfonylphenyl)-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 19594576

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid (CID 172648599) is 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid is CS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2C(=O)O)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is OUPVTOJXHQYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4S/c1-23(21,22)11-4-2-3-9(7-11)13-8-10(15(16,17)18)5-6-12(13)14(19)20/h2-8H,1H3,(H,19,20).
What are the key properties of 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid?
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 344.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 172648599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).