4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid

C14H9F3O5S — CID 91609871

IUPAC4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)23(20,21)22-12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyVLIZNFAQSDRFPQ-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.28
Rot. Bonds4

About 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid

4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 91609871) has the molecular formula C14H9F3O5S and a molecular weight of 346.28 g/mol. Its IUPAC name is 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID91609871
Molecular FormulaC14H9F3O5S
Molecular Weight346.28 g/mol
Exact Mass346.01
IUPAC Name4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)23(20,21)22-12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyVLIZNFAQSDRFPQ-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482
3-formyloxy-4-phenylbenzoic acid
CID 88506410
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
CID 166504739
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
4-phenyl-3-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 141118952
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid (CID 91609871) is 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid is O=C(O)c1ccc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is VLIZNFAQSDRFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O5S/c15-14(16,17)23(20,21)22-12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,18,19).
What are the key properties of 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 346.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 91609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).