3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid

C13H13F3O5S — CID 87368123

IUPAC3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)9-2-5-11(6-3-9)22(19,20)21-10-4-1-8(7-10)12(17)18/h2-3,5-6,8,10H,1,4,7H2,(H,17,18)
InChIKeyOTPQYCRIBPJSKH-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid

3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid (PubChem CID 87368123) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid
PubChem CID87368123
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)9-2-5-11(6-3-9)22(19,20)21-10-4-1-8(7-10)12(17)18/h2-3,5-6,8,10H,1,4,7H2,(H,17,18)
InChIKeyOTPQYCRIBPJSKH-UHFFFAOYSA-N
XLogP2.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid (CID 87368123) is 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid is O=C(O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid?
The InChIKey is OTPQYCRIBPJSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c14-13(15,16)9-2-5-11(6-3-9)22(19,20)21-10-4-1-8(7-10)12(17)18/h2-3,5-6,8,10H,1,4,7H2,(H,17,18).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid?
3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid has a molecular weight of 338.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 87368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).