1,1-difluoro-2-oxopentane-1-sulfonate

C5H7F2O4S- — CID 91042103

IUPAC1,1-difluoro-2-oxopentane-1-sulfonate
SMILESCCCC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H8F2O4S/c1-2-3-4(8)5(6,7)12(9,10)11/h2-3H2,1H3,(H,9,10,11)/p-1
InChIKeySCXAZZHJAPPQID-UHFFFAOYSA-M
MW201.17 g/mol
LogP0.49
Rot. Bonds4

About 1,1-difluoro-2-oxopentane-1-sulfonate

1,1-difluoro-2-oxopentane-1-sulfonate (PubChem CID 91042103) has the molecular formula C5H7F2O4S- and a molecular weight of 201.17 g/mol. Its IUPAC name is 1,1-difluoro-2-oxopentane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxopentane-1-sulfonate
PubChem CID91042103
Molecular FormulaC5H7F2O4S-
Molecular Weight201.17 g/mol
Exact Mass201.00
IUPAC Name1,1-difluoro-2-oxopentane-1-sulfonate
SMILESCCCC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H8F2O4S/c1-2-3-4(8)5(6,7)12(9,10)11/h2-3H2,1H3,(H,9,10,11)/p-1
InChIKeySCXAZZHJAPPQID-UHFFFAOYSA-M
XLogP0.49
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.49
H-Bond Donors ≤ 50
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 1,1-difluoro-2-oxopentane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-oxopentane-1-sulfonate (CID 91042103) is 1,1-difluoro-2-oxopentane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxopentane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-oxopentane-1-sulfonate is CCCC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxopentane-1-sulfonate?
The InChIKey is SCXAZZHJAPPQID-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8F2O4S/c1-2-3-4(8)5(6,7)12(9,10)11/h2-3H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 1,1-difluoro-2-oxopentane-1-sulfonate?
1,1-difluoro-2-oxopentane-1-sulfonate has a molecular weight of 201.17 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxopentane-1-sulfonate is sourced from PubChem (CID 91042103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).