4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid

C12H13F3O5S — CID 61490697

IUPAC4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-8-2-3-9(11(16)17)6-10(8)21(18,19)5-4-20-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyODNGHTQSCHLOFY-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.05
Rot. Bonds6

About 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid (PubChem CID 61490697) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
PubChem CID61490697
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-8-2-3-9(11(16)17)6-10(8)21(18,19)5-4-20-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyODNGHTQSCHLOFY-UHFFFAOYSA-N
XLogP2.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
CID 43457325
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid (CID 61490697) is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid?
The InChIKey is ODNGHTQSCHLOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-8-2-3-9(11(16)17)6-10(8)21(18,19)5-4-20-7-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid?
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid has a molecular weight of 326.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 61490697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).