1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

C4F9O4S- — CID 147860805

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16)/p-1
InChIKeyHWQVRCIYKVSCHF-UHFFFAOYSA-M
MW315.09 g/mol
LogP1.89
Rot. Bonds4

About 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (PubChem CID 147860805) has the molecular formula C4F9O4S- and a molecular weight of 315.09 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
PubChem CID147860805
Molecular FormulaC4F9O4S-
Molecular Weight315.09 g/mol
Exact Mass314.94
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16)/p-1
InChIKeyHWQVRCIYKVSCHF-UHFFFAOYSA-M
XLogP1.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (CID 147860805) is 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is O=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The InChIKey is HWQVRCIYKVSCHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate has a molecular weight of 315.09 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is sourced from PubChem (CID 147860805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).