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

C4H4F6O4S — CID 12603897

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate
SMILESCOS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c1-13-15(11,12)14-2(3(5,6)7)4(8,9)10/h2H,1H3
InChIKeyVDOJTPUPTJJWTK-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.39
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate (PubChem CID 12603897) has the molecular formula C4H4F6O4S and a molecular weight of 262.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate
PubChem CID12603897
Molecular FormulaC4H4F6O4S
Molecular Weight262.13 g/mol
Exact Mass261.97
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate
SMILESCOS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c1-13-15(11,12)14-2(3(5,6)7)4(8,9)10/h2H,1H3
InChIKeyVDOJTPUPTJJWTK-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate (CID 12603897) is 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate is COS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate?
The InChIKey is VDOJTPUPTJJWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O4S/c1-13-15(11,12)14-2(3(5,6)7)4(8,9)10/h2H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate?
1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate has a molecular weight of 262.13 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl sulfate is sourced from PubChem (CID 12603897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).