1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate

C3H3F2O5S- — CID 59623047

IUPAC1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)CC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyOQZZATAYDDRTDI-UHFFFAOYSA-M
MW189.11 g/mol
LogP-0.40
Rot. Bonds3

About 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate

1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate (PubChem CID 59623047) has the molecular formula C3H3F2O5S- and a molecular weight of 189.11 g/mol. Its IUPAC name is 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate
PubChem CID59623047
Molecular FormulaC3H3F2O5S-
Molecular Weight189.11 g/mol
Exact Mass188.97
IUPAC Name1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)CC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyOQZZATAYDDRTDI-UHFFFAOYSA-M
XLogP-0.40
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 5-0.40
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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Related Compounds

a-Fluorosulfonyltetrafluoropropionic acid
CID 19021139
Tetrafluoro-2-(fluorosulfonyl)propionic acid
CID 20448507
3,3,3-Trifluoro-2-fluorosulfonylpropanoic acid
CID 129988474
3,3-Difluoro-3-fluorosulfonylpropanoic acid
CID 22389891
2,2,3,3-Tetrafluoro-3-sulfopropanoic acid
CID 23312486
3,3-Difluoro-2-fluorosulfonylpropanoic acid
CID 23444749
2,2-Difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
CID 57293289
1,1,2-Trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 58422439
2,3,3-Trifluoro-3-sulfopropanoic acid
CID 58422440
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
2,2-Difluoro-3-fluorosulfonylpropanoic acid
CID 87176616
2,3,3,3-Tetrafluoro-2-sulfopropanoic acid
CID 87764157

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate (CID 59623047) is 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate is O=C(O)CC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The InChIKey is OQZZATAYDDRTDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10)/p-1.
What are the key properties of 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate?
1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate has a molecular weight of 189.11 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-hydroxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59623047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).