1,1,1,2,2-pentafluoropentan-3-yl sulfate

C5H6F5O4S- — CID 154047276

IUPAC1,1,1,2,2-pentafluoropentan-3-yl sulfate
SMILESCCC(OS(=O)(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5O4S/c1-2-3(14-15(11,12)13)4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13)/p-1
InChIKeyFBPTVLOPZJDFHX-UHFFFAOYSA-M
MW257.16 g/mol
LogP1.44
Rot. Bonds4

About 1,1,1,2,2-pentafluoropentan-3-yl sulfate

1,1,1,2,2-pentafluoropentan-3-yl sulfate (PubChem CID 154047276) has the molecular formula C5H6F5O4S- and a molecular weight of 257.16 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoropentan-3-yl sulfate.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoropentan-3-yl sulfate
PubChem CID154047276
Molecular FormulaC5H6F5O4S-
Molecular Weight257.16 g/mol
Exact Mass256.99
IUPAC Name1,1,1,2,2-pentafluoropentan-3-yl sulfate
SMILESCCC(OS(=O)(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5O4S/c1-2-3(14-15(11,12)13)4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13)/p-1
InChIKeyFBPTVLOPZJDFHX-UHFFFAOYSA-M
XLogP1.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2-pentafluoropentan-3-yl sulfate 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

1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
azanium pentan-3-yl sulfate
CID 141001545
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813
azanium propan-2-yl sulfate
CID 87164881
sodium [(3S)-hept-4-yn-3-yl] sulfate
CID 135075296
diethylazanium;trifluoromethyl sulfate
CID 139776218
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
1,1,1,2,2,3-hexafluoropentane;zirconium(2+)
CID 19359359
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 64586680
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128082

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl sulfate?
The IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl sulfate (CID 154047276) is 1,1,1,2,2-pentafluoropentan-3-yl sulfate.
What is the SMILES notation for 1,1,1,2,2-pentafluoropentan-3-yl sulfate?
The canonical SMILES for 1,1,1,2,2-pentafluoropentan-3-yl sulfate is CCC(OS(=O)(=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoropentan-3-yl sulfate?
The InChIKey is FBPTVLOPZJDFHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7F5O4S/c1-2-3(14-15(11,12)13)4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 1,1,1,2,2-pentafluoropentan-3-yl sulfate?
1,1,1,2,2-pentafluoropentan-3-yl sulfate has a molecular weight of 257.16 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoropentan-3-yl sulfate is sourced from PubChem (CID 154047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).