2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid

C15H12F3NO4S — CID 3040099

IUPAC2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12F3NO4S/c1-9-6-7-10(24(22,23)15(16,17)18)8-13(9)19-12-5-3-2-4-11(12)14(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyXXPMKUAPCCFHDO-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid

2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid (PubChem CID 3040099) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid
PubChem CID3040099
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12F3NO4S/c1-9-6-7-10(24(22,23)15(16,17)18)8-13(9)19-12-5-3-2-4-11(12)14(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyXXPMKUAPCCFHDO-UHFFFAOYSA-N
XLogP3.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid?
The IUPAC name of 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid (CID 3040099) is 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid is Cc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid?
The InChIKey is XXPMKUAPCCFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-9-6-7-10(24(22,23)15(16,17)18)8-13(9)19-12-5-3-2-4-11(12)14(20)21/h2-8,19H,1H3,(H,20,21).
What are the key properties of 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid?
2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid has a molecular weight of 359.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid is sourced from PubChem (CID 3040099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).