azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

C4H4F9NO2S — CID 18512638

IUPACazanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4HF9O2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);1H3
InChIKeyIEFHXGUAAFJRQT-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.67
Rot. Bonds3

About azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (PubChem CID 18512638) has the molecular formula C4H4F9NO2S and a molecular weight of 301.13 g/mol. Its IUPAC name is azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.

Molecular Properties

Compound Nameazanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
PubChem CID18512638
Molecular FormulaC4H4F9NO2S
Molecular Weight301.13 g/mol
Exact Mass300.98
IUPAC Nameazanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4HF9O2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);1H3
InChIKeyIEFHXGUAAFJRQT-UHFFFAOYSA-N
XLogP2.67
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Perfluorobutane sulfonamide
CID 10958205
Azanium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 73556409
1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, ammonium salt (1:1)
CID 163207
1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, ammonium salt (1:1)
CID 71432178
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinate
CID 3753314
Nonafluorobutanesulfonamide ammonia salt
CID 142748832
Azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 14661394
Azanium;1,1,2,2,2-pentafluoroethanesulfonate
CID 87471291
Azanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 88849207
Ammonium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118987127
Azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate
CID 139922501
Azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
CID 141492068

Frequently Asked Questions

What is the IUPAC name of azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The IUPAC name of azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (CID 18512638) is azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.
What is the SMILES notation for azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The canonical SMILES for azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The InChIKey is IEFHXGUAAFJRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O2S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);1H3.
What are the key properties of azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate has a molecular weight of 301.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is sourced from PubChem (CID 18512638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).