3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid

C10H6F6O5S — CID 129061645

IUPAC3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C10H6F6O5S/c11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h1-2,7H,3H2,(H,18,19,20)
InChIKeyVRBYMWXPQMKZLI-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.08
Rot. Bonds4

About 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 129061645) has the molecular formula C10H6F6O5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
PubChem CID129061645
Molecular FormulaC10H6F6O5S
Molecular Weight352.21 g/mol
Exact Mass351.98
IUPAC Name3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C10H6F6O5S/c11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h1-2,7H,3H2,(H,18,19,20)
InChIKeyVRBYMWXPQMKZLI-UHFFFAOYSA-N
XLogP2.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid (CID 129061645) is 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(F)cc(F)c1F.
What is the InChIKey of 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is VRBYMWXPQMKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O5S/c11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20/h1-2,7H,3H2,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 352.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).