(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate

C4HF7O4S — CID 88674905

IUPAC(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C4HF7O4S/c5-1(6)2(7,8)4(11,3(1,9)10)15-16(12,13)14/h(H,12,13,14)
InChIKeyVBBKFWBUIMEFAW-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.39
Rot. Bonds2

About (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate

(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate (PubChem CID 88674905) has the molecular formula C4HF7O4S and a molecular weight of 278.10 g/mol. Its IUPAC name is (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate.

Molecular Properties

Compound Name(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate
PubChem CID88674905
Molecular FormulaC4HF7O4S
Molecular Weight278.10 g/mol
Exact Mass277.95
IUPAC Name(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C4HF7O4S/c5-1(6)2(7,8)4(11,3(1,9)10)15-16(12,13)14/h(H,12,13,14)
InChIKeyVBBKFWBUIMEFAW-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfate
CID 14163497

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate?
The IUPAC name of (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate (CID 88674905) is (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate.
What is the SMILES notation for (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate?
The canonical SMILES for (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate is O=S(=O)(O)OC1(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate?
The InChIKey is VBBKFWBUIMEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF7O4S/c5-1(6)2(7,8)4(11,3(1,9)10)15-16(12,13)14/h(H,12,13,14).
What are the key properties of (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate?
(1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate has a molecular weight of 278.10 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4,4-heptafluorocyclobutyl) hydrogen sulfate is sourced from PubChem (CID 88674905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).