sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate

C4H2BF4N2NaO6S — CID 175298298

IUPACsodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(O)C(=O)O.O=C=NSN=C=O.[Na+]
InChIInChI=1S/C2N2O2S.C2H2O4.BF4.Na/c5-1-3-7-4-2-6;3-1(4)2(5)6;2-1(3,4)5;/h;(H,3,4)(H,5,6);;/q;;-1;+1
InChIKeyPAESWMQSGJAWAC-UHFFFAOYSA-N
MW315.93 g/mol
LogP-2.32
Rot. Bonds2

About sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate

sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate (PubChem CID 175298298) has the molecular formula C4H2BF4N2NaO6S and a molecular weight of 315.93 g/mol. Its IUPAC name is sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate.

Molecular Properties

Compound Namesodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate
PubChem CID175298298
Molecular FormulaC4H2BF4N2NaO6S
Molecular Weight315.93 g/mol
Exact Mass315.96
IUPAC Namesodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(O)C(=O)O.O=C=NSN=C=O.[Na+]
InChIInChI=1S/C2N2O2S.C2H2O4.BF4.Na/c5-1-3-7-4-2-6;3-1(4)2(5)6;2-1(3,4)5;/h;(H,3,4)(H,5,6);;/q;;-1;+1
InChIKeyPAESWMQSGJAWAC-UHFFFAOYSA-N
XLogP-2.32
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.93
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;difluorophosphinate;(isocyanatodisulfanyl)imino-oxomethane;oxalic acid
CID 175352083
oxalyl diisocyanate tetrafluoroborate
CID 175694449
isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene
CID 175297921
sodium;carbonic acid;hydride;oxalic acid
CID 175474397
sodium;hydride;oxalic acid;zirconium
CID 173001749
sodium;difluorophosphinate;(isocyanatodisulfanyl)imino-oxomethane
CID 175765699
3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
CID 175298332
oxalic acid;trihydrochloride
CID 140553783
magnesium oxalic acid
CID 54611841
californium;oxalic acid
CID 87427078
europium;oxalic acid
CID 90472147
oxalic acid;hydrochloride
CID 173369286

Frequently Asked Questions

What is the IUPAC name of sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate?
The IUPAC name of sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate (CID 175298298) is sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate.
What is the SMILES notation for sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate?
The canonical SMILES for sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate is F[B-](F)(F)F.O=C(O)C(=O)O.O=C=NSN=C=O.[Na+].
What is the InChIKey of sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate?
The InChIKey is PAESWMQSGJAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N2O2S.C2H2O4.BF4.Na/c5-1-3-7-4-2-6;3-1(4)2(5)6;2-1(3,4)5;/h;(H,3,4)(H,5,6);;/q;;-1;+1.
What are the key properties of sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate?
sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate has a molecular weight of 315.93 g/mol, XLogP of -2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate is sourced from PubChem (CID 175298298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).