4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid

C14H15F3O5S — CID 118434446

IUPAC4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C14H15F3O5S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyCQVMRNNSXCXLMJ-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.50
Rot. Bonds3

About 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid

4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (PubChem CID 118434446) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
PubChem CID118434446
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C14H15F3O5S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyCQVMRNNSXCXLMJ-UHFFFAOYSA-N
XLogP2.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (CID 118434446) is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.
What is the SMILES notation for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The canonical SMILES for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1.
What is the InChIKey of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The InChIKey is CQVMRNNSXCXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-13(5-6-22-11(8-13)12(18)19)23(20,21)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is sourced from PubChem (CID 118434446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).