1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate

C3HF4O5S- — CID 155631885

IUPAC1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12)/p-1
InChIKeyNWMVQEZTZDXZDN-UHFFFAOYSA-M
MW225.09 g/mol
LogP-0.16
Rot. Bonds3

About 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate

1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate (PubChem CID 155631885) has the molecular formula C3HF4O5S- and a molecular weight of 225.09 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate
PubChem CID155631885
Molecular FormulaC3HF4O5S-
Molecular Weight225.09 g/mol
Exact Mass224.95
IUPAC Name1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12)/p-1
InChIKeyNWMVQEZTZDXZDN-UHFFFAOYSA-M
XLogP-0.16
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
CID 58903308
potassium 1,1,2,2,2-pentafluoroethanesulfonate
CID 23666373
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
CID 87387700

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate (CID 155631885) is 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate is O=C(O)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The InChIKey is NWMVQEZTZDXZDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate?
1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate has a molecular weight of 225.09 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 155631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).