1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate

C3HF7O5S — CID 172831255

IUPAC1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate
SMILESO=S(=O)(O)OOC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HF7O5S/c4-1(5,2(6,7)8)3(9,10)14-15-16(11,12)13/h(H,11,12,13)
InChIKeyVNSSATKQYRZJTH-UHFFFAOYSA-N
MW282.09 g/mol
LogP1.53
Rot. Bonds4

About 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate

1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate (PubChem CID 172831255) has the molecular formula C3HF7O5S and a molecular weight of 282.09 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate
PubChem CID172831255
Molecular FormulaC3HF7O5S
Molecular Weight282.09 g/mol
Exact Mass281.94
IUPAC Name1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate
SMILESO=S(=O)(O)OOC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HF7O5S/c4-1(5,2(6,7)8)3(9,10)14-15-16(11,12)13/h(H,11,12,13)
InChIKeyVNSSATKQYRZJTH-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate (CID 172831255) is 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate is O=S(=O)(O)OOC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate?
The InChIKey is VNSSATKQYRZJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF7O5S/c4-1(5,2(6,7)8)3(9,10)14-15-16(11,12)13/h(H,11,12,13).
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate?
1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate has a molecular weight of 282.09 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropoxy hydrogen sulfate is sourced from PubChem (CID 172831255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).