3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid

C15H10F4O5S — CID 90271145

IUPAC3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C15H10F4O5S/c1-8-9(4-2-5-10(8)14(20)21)11-6-3-7-12(13(11)16)24-25(22,23)15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyRSENPFRGDHVSNJ-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.73
Rot. Bonds4

About 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid

3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid (PubChem CID 90271145) has the molecular formula C15H10F4O5S and a molecular weight of 378.30 g/mol. Its IUPAC name is 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid
PubChem CID90271145
Molecular FormulaC15H10F4O5S
Molecular Weight378.30 g/mol
Exact Mass378.02
IUPAC Name3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C15H10F4O5S/c1-8-9(4-2-5-10(8)14(20)21)11-6-3-7-12(13(11)16)24-25(22,23)15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyRSENPFRGDHVSNJ-UHFFFAOYSA-N
XLogP3.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid (CID 90271145) is 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid?
The InChIKey is RSENPFRGDHVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O5S/c1-8-9(4-2-5-10(8)14(20)21)11-6-3-7-12(13(11)16)24-25(22,23)15(17,18)19/h2-7H,1H3,(H,20,21).
What are the key properties of 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid?
3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid has a molecular weight of 378.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 90271145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).