azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide

C4H5F9N2O2S — CID 170852078

IUPACazane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide
SMILESN.[H][O+]=S([NH-])(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9NO2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H-,14,15,16);1H3/q-1;/p+1
InChIKeyJYKFXMBPZUQFSM-UHFFFAOYSA-O
MW316.15 g/mol
LogP3.11
Rot. Bonds3

About azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide

azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide (PubChem CID 170852078) has the molecular formula C4H5F9N2O2S and a molecular weight of 316.15 g/mol. Its IUPAC name is azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide.

Molecular Properties

Compound Nameazane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide
PubChem CID170852078
Molecular FormulaC4H5F9N2O2S
Molecular Weight316.15 g/mol
Exact Mass315.99
IUPAC Nameazane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide
SMILESN.[H][O+]=S([NH-])(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9NO2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H-,14,15,16);1H3/q-1;/p+1
InChIKeyJYKFXMBPZUQFSM-UHFFFAOYSA-O
XLogP3.11
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide with MolForge

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Related Compounds

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CID 141294936
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CID 175311052
1,1,2,2,3,3,3-heptafluoropropylsulfonylazanide
CID 154269472
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylphosphane
CID 152575055
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonyl chloride
CID 22623361
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonamide
CID 21267702
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237

Frequently Asked Questions

What is the IUPAC name of azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide?
The IUPAC name of azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide (CID 170852078) is azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide.
What is the SMILES notation for azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide?
The canonical SMILES for azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide is N.[H][O+]=S([NH-])(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide?
The InChIKey is JYKFXMBPZUQFSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4HF9NO2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H-,14,15,16);1H3/q-1;/p+1.
What are the key properties of azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide?
azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide has a molecular weight of 316.15 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(1,1,2,2,3,3,4,4,4-nonafluorobutyl-oxo-oxoniumylidene-λ6-sulfanyl)azanide is sourced from PubChem (CID 170852078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).