lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate

C3HF6LiO4S — CID 118676407

IUPAClithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate
SMILESO=S(=O)([O-])OC(C(F)(F)F)C(F)(F)F.[Li+]
InChIInChI=1S/C3H2F6O4S.Li/c4-2(5,6)1(3(7,8)9)13-14(10,11)12;/h1H,(H,10,11,12);/q;+1/p-1
InChIKeyOXDUPWNMWNIZSV-UHFFFAOYSA-M
MW254.03 g/mol
LogP-2.04
Rot. Bonds2

About lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate

lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate (PubChem CID 118676407) has the molecular formula C3HF6LiO4S and a molecular weight of 254.03 g/mol. Its IUPAC name is lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate.

Molecular Properties

Compound Namelithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate
PubChem CID118676407
Molecular FormulaC3HF6LiO4S
Molecular Weight254.03 g/mol
Exact Mass253.97
IUPAC Namelithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate
SMILESO=S(=O)([O-])OC(C(F)(F)F)C(F)(F)F.[Li+]
InChIInChI=1S/C3H2F6O4S.Li/c4-2(5,6)1(3(7,8)9)13-14(10,11)12;/h1H,(H,10,11,12);/q;+1/p-1
InChIKeyOXDUPWNMWNIZSV-UHFFFAOYSA-M
XLogP-2.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.03
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-fluorosulfonyloxypropane
CID 12603899
Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate
CID 13360358
Fluoro 1,2,2,3,3-pentafluoropropyl sulfate
CID 19695010
1,1,1,3,3,3-Hexafluoropropane-2-ylsulfate
CID 54454121
1,1,1,3,3-Pentafluoropropan-2-yl sulfite
CID 89790467
(Sulfuric acid-2,2,3,3-tetrafluoropropyl)anion
CID 101392775
Lithium;2,2,3,3-tetrafluoropropyl sulfate
CID 118676394
Lithium;2,2,3,3,3-pentafluoropropyl sulfate
CID 118676399
Lithium 1,2,2,3,3,3-hexafluoropropyl sulfate
CID 118676447
1,1,1,3,3,3-Hexafluoropropan-2-yl sulfite
CID 118684629
Lithium 1,2,2,2-tetrafluoroethyl sulfate
CID 141013517
Lithium;1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate;hydride
CID 173620147

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate?
The IUPAC name of lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate (CID 118676407) is lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate.
What is the SMILES notation for lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate?
The canonical SMILES for lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate is O=S(=O)([O-])OC(C(F)(F)F)C(F)(F)F.[Li+].
What is the InChIKey of lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate?
The InChIKey is OXDUPWNMWNIZSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F6O4S.Li/c4-2(5,6)1(3(7,8)9)13-14(10,11)12;/h1H,(H,10,11,12);/q;+1/p-1.
What are the key properties of lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate?
lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate has a molecular weight of 254.03 g/mol, XLogP of -2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,1,3,3,3-hexafluoropropan-2-yl sulfate is sourced from PubChem (CID 118676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).