bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate

C6H2F12O4S — CID 13360358

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O4S/c7-3(8,9)1(4(10,11)12)21-23(19,20)22-2(5(13,14)15)6(16,17)18/h1-2H
InChIKeyZNVOOQIVRHADRK-UHFFFAOYSA-N
MW398.12 g/mol
LogP3.25
Rot. Bonds4

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate (PubChem CID 13360358) has the molecular formula C6H2F12O4S and a molecular weight of 398.12 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate
PubChem CID13360358
Molecular FormulaC6H2F12O4S
Molecular Weight398.12 g/mol
Exact Mass397.95
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O4S/c7-3(8,9)1(4(10,11)12)21-23(19,20)22-2(5(13,14)15)6(16,17)18/h1-2H
InChIKeyZNVOOQIVRHADRK-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Imidodisulfuric acid bis[1-(trifluoromethyl)-2,2,2-trifluoroethyl] ester
CID 10909449
Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfite
CID 13382257
Vdojtpuptjjwtk-uhfffaoysa-
CID 12603897
Bis(2,2,3,3-tetrafluoropropyl) sulphate
CID 2736068
1,1,1,3,3,3-Hexafluoro-2-fluorosulfonyloxypropane
CID 12603899
1,1,1,3,3,3-Hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxysulfanyloxy)propane
CID 13418963
Bis(1,1,1-trifluoropropan-2-yl) sulfate
CID 13555557
Fluoro 1,2,2,3,3-pentafluoropropyl sulfate
CID 19695010
1,1,1,3,3,3-Hexafluoropropane-2-ylsulfate
CID 54454121
1,1,2,2,3,3,3-Heptafluoropropyl 2,2,2-trifluoroethyl sulfate
CID 87154577
Bis(2,2,3,3,3-pentafluoropropyl) sulfate
CID 87155073
2,2,3,3,3-Pentafluoropropyl 2,2,2-trifluoroethyl sulfate
CID 87155343

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate (CID 13360358) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate is O=S(=O)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate?
The InChIKey is ZNVOOQIVRHADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O4S/c7-3(8,9)1(4(10,11)12)21-23(19,20)22-2(5(13,14)15)6(16,17)18/h1-2H.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate has a molecular weight of 398.12 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) sulfate is sourced from PubChem (CID 13360358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).