2-methylsulfonyl-5-(trifluoromethyl)benzoic acid

C9H7F3O4S — CID 26598188

IUPAC2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H7F3O4S/c1-17(15,16)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyCBZHRYXIYMQKCF-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.81
Rot. Bonds2

About 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid

2-methylsulfonyl-5-(trifluoromethyl)benzoic acid (PubChem CID 26598188) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
PubChem CID26598188
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H7F3O4S/c1-17(15,16)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyCBZHRYXIYMQKCF-UHFFFAOYSA-N
XLogP1.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200213
2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 91042691
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
CID 164513688
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
CID 166431440
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid (CID 26598188) is 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid is CS(=O)(=O)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is CBZHRYXIYMQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c1-17(15,16)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid?
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 268.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 26598188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).