1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane

C4F9O5S2- — CID 174615830

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane
SMILESO=S([O-])S(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O5S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18-20(16,17)19(14)15/h(H,14,15)/p-1
InChIKeyNGDTVFCDZFDDSQ-UHFFFAOYSA-M
MW363.16 g/mol
LogP1.55
Rot. Bonds5

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane

1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane (PubChem CID 174615830) has the molecular formula C4F9O5S2- and a molecular weight of 363.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane
PubChem CID174615830
Molecular FormulaC4F9O5S2-
Molecular Weight363.16 g/mol
Exact Mass362.90
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane
SMILESO=S([O-])S(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O5S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18-20(16,17)19(14)15/h(H,14,15)/p-1
InChIKeyNGDTVFCDZFDDSQ-UHFFFAOYSA-M
XLogP1.55
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane (CID 174615830) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane is O=S([O-])S(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane?
The InChIKey is NGDTVFCDZFDDSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O5S2/c5-1(6,3(9,10)11)2(7,8)4(12,13)18-20(16,17)19(14)15/h(H,14,15)/p-1.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane has a molecular weight of 363.16 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatosulfonyloxybutane is sourced from PubChem (CID 174615830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).