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

C3H2F6O4S — CID 54454121

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12)
InChIKeyWWYZUANRQDMBDS-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.30
Rot. Bonds2

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

1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate (PubChem CID 54454121) has the molecular formula C3H2F6O4S and a molecular weight of 248.10 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate
PubChem CID54454121
Molecular FormulaC3H2F6O4S
Molecular Weight248.10 g/mol
Exact Mass247.96
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12)
InChIKeyWWYZUANRQDMBDS-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate (CID 54454121) is 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate is O=S(=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 hydrogen sulfate?
The InChIKey is WWYZUANRQDMBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate?
1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate has a molecular weight of 248.10 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen sulfate is sourced from PubChem (CID 54454121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).