sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C4HF9O3S2 — CID 87639671

IUPACsulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18(14,15)16-17/h17H
InChIKeyOVYBFEGNLYPNAC-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.60
Rot. Bonds4

About sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87639671) has the molecular formula C4HF9O3S2 and a molecular weight of 332.17 g/mol. Its IUPAC name is sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namesulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87639671
Molecular FormulaC4HF9O3S2
Molecular Weight332.17 g/mol
Exact Mass331.92
IUPAC Namesulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18(14,15)16-17/h17H
InChIKeyOVYBFEGNLYPNAC-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87639671) is sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OVYBFEGNLYPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18(14,15)16-17/h17H.
What are the key properties of sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 332.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87639671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).