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

C10H7F5O5S — CID 23118491

IUPAC2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H7F5O5S/c11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-5,8H,(H,17,18,19)
InChIKeyYPFJVAAXNOANAU-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.25
Rot. Bonds4

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

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 23118491) has the molecular formula C10H7F5O5S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID23118491
Molecular FormulaC10H7F5O5S
Molecular Weight334.22 g/mol
Exact Mass333.99
IUPAC Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H7F5O5S/c11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-5,8H,(H,17,18,19)
InChIKeyYPFJVAAXNOANAU-UHFFFAOYSA-N
XLogP2.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.25
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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 23118491) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is YPFJVAAXNOANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O5S/c11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-5,8H,(H,17,18,19).
What are the key properties of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 334.22 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 23118491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).