1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid

C5H6F4O4S — CID 154473592

IUPAC1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
SMILESO=CCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H6F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h3H,1-2H2,(H,11,12,13)
InChIKeyXAGSCTHWOAHSCU-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.08
Rot. Bonds5

About 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid

1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid (PubChem CID 154473592) has the molecular formula C5H6F4O4S and a molecular weight of 238.16 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
PubChem CID154473592
Molecular FormulaC5H6F4O4S
Molecular Weight238.16 g/mol
Exact Mass237.99
IUPAC Name1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
SMILESO=CCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H6F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h3H,1-2H2,(H,11,12,13)
InChIKeyXAGSCTHWOAHSCU-UHFFFAOYSA-N
XLogP1.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid 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

4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial
CID 146309216
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanal
CID 122214727
1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid
CID 176875288
1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 175157246
6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium
CID 162117852
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1,2,2-tetrafluoro-2-fluorosulfonylethanesulfonic acid
CID 15135176
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid (CID 154473592) is 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid is O=CCCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid?
The InChIKey is XAGSCTHWOAHSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h3H,1-2H2,(H,11,12,13).
What are the key properties of 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid?
1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid has a molecular weight of 238.16 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 154473592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).