2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid

C10H10F2O5S — CID 58226316

IUPAC2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F2O5S/c1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16)
InChIKeyQEBOQSHTVNFZQD-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.71
Rot. Bonds4

About 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid

2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58226316) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID58226316
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F2O5S/c1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16)
InChIKeyQEBOQSHTVNFZQD-UHFFFAOYSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.71
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-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid (CID 58226316) is 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is QEBOQSHTVNFZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16).
What are the key properties of 2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid?
2-benzoyloxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 280.25 g/mol, XLogP of 1.71, 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-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58226316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).