2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid

C10H9F3O5S — CID 87412901

IUPAC2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O5S/c11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16,17)
InChIKeyZVCJKLGUUXYPOG-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.66
Rot. Bonds4

About 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid

2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 87412901) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID87412901
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O5S/c11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16,17)
InChIKeyZVCJKLGUUXYPOG-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 87412901) is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is ZVCJKLGUUXYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16,17).
What are the key properties of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 298.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 87412901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).