2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid

C11H10ClF3O5S — CID 15132895

IUPAC2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyYGMJOCQCLVNPOD-UHFFFAOYSA-N
MW346.71 g/mol
LogP2.52
Rot. Bonds5

About 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid

2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid (PubChem CID 15132895) has the molecular formula C11H10ClF3O5S and a molecular weight of 346.71 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid
PubChem CID15132895
Molecular FormulaC11H10ClF3O5S
Molecular Weight346.71 g/mol
Exact Mass345.99
IUPAC Name2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyYGMJOCQCLVNPOD-UHFFFAOYSA-N
XLogP2.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The IUPAC name of 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid (CID 15132895) is 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The canonical SMILES for 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1COCC(F)(F)F.
What is the InChIKey of 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The InChIKey is YGMJOCQCLVNPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid?
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid has a molecular weight of 346.71 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid is sourced from PubChem (CID 15132895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).