1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate

C5H2F10O4S — CID 87154577

IUPAC1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F10O4S/c6-2(7,8)1-18-20(16,17)19-5(14,15)3(9,10)4(11,12)13/h1H2
InChIKeyJTOCGUFFCKJLTA-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.62
Rot. Bonds5

About 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate

1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate (PubChem CID 87154577) has the molecular formula C5H2F10O4S and a molecular weight of 348.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate
PubChem CID87154577
Molecular FormulaC5H2F10O4S
Molecular Weight348.11 g/mol
Exact Mass347.95
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F10O4S/c6-2(7,8)1-18-20(16,17)19-5(14,15)3(9,10)4(11,12)13/h1H2
InChIKeyJTOCGUFFCKJLTA-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate (CID 87154577) is 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate is O=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate?
The InChIKey is JTOCGUFFCKJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F10O4S/c6-2(7,8)1-18-20(16,17)19-5(14,15)3(9,10)4(11,12)13/h1H2.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate?
1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate has a molecular weight of 348.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 87154577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).