4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid

C14H9F3O5S — CID 8903073

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)10-2-1-3-12(8-10)23(20,21)22-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19)
InChIKeyJAOYASQNDNIITK-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.17
Rot. Bonds4

About 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid

4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid (PubChem CID 8903073) has the molecular formula C14H9F3O5S and a molecular weight of 346.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid
PubChem CID8903073
Molecular FormulaC14H9F3O5S
Molecular Weight346.28 g/mol
Exact Mass346.01
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)10-2-1-3-12(8-10)23(20,21)22-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19)
InChIKeyJAOYASQNDNIITK-UHFFFAOYSA-N
XLogP3.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.17
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 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid (CID 8903073) is 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid is O=C(O)c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid?
The InChIKey is JAOYASQNDNIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O5S/c15-14(16,17)10-2-1-3-12(8-10)23(20,21)22-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid?
4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid has a molecular weight of 346.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonyloxybenzoic acid is sourced from PubChem (CID 8903073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).