trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate

C5H8NNa3O10S3 — CID 140608900

IUPACtrisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate
SMILESO=S([O-])OC1CC(OS(=O)[O-])C(NS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H11NO10S3.3Na/c7-17(8)15-4-1-5(16-18(9)10)14-2-3(4)6-19(11,12)13;;;/h3-6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13);;;/q;3*+1/p-3
InChIKeyAHRMGHLNMVGHTG-UHFFFAOYSA-K
MW407.29 g/mol
LogP-11.85
Rot. Bonds6

About trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate

trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate (PubChem CID 140608900) has the molecular formula C5H8NNa3O10S3 and a molecular weight of 407.29 g/mol. Its IUPAC name is trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate.

Molecular Properties

Compound Nametrisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate
PubChem CID140608900
Molecular FormulaC5H8NNa3O10S3
Molecular Weight407.29 g/mol
Exact Mass406.90
IUPAC Nametrisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate
SMILESO=S([O-])OC1CC(OS(=O)[O-])C(NS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H11NO10S3.3Na/c7-17(8)15-4-1-5(16-18(9)10)14-2-3(4)6-19(11,12)13;;;/h3-6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13);;;/q;3*+1/p-3
InChIKeyAHRMGHLNMVGHTG-UHFFFAOYSA-K
XLogP-11.85
TPSA177.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 5-11.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 140553784
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
CID 101095767
bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane
CID 159170965
trisodium;hydrogen peroxide;hydrogen sulfite;sulfonatooxy sulfate
CID 173499808
(2,4-diiodocyclohexyl) sulfite
CID 91805576
calcium bis(N-(3-methylcyclopentyl)sulfamate)
CID 162097644
(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate
CID 59011082
copper;sodium;hydrogen sulfite;sulfate
CID 160627892
diazanium;sodium;hydrogen sulfite;bis(iron(2+));trisulfate
CID 173376554
oxirane-2-sulfinate
CID 57440964

Frequently Asked Questions

What is the IUPAC name of trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate?
The IUPAC name of trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate (CID 140608900) is trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate.
What is the SMILES notation for trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate?
The canonical SMILES for trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate is O=S([O-])OC1CC(OS(=O)[O-])C(NS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate?
The InChIKey is AHRMGHLNMVGHTG-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H11NO10S3.3Na/c7-17(8)15-4-1-5(16-18(9)10)14-2-3(4)6-19(11,12)13;;;/h3-6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13);;;/q;3*+1/p-3.
What are the key properties of trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate?
trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate has a molecular weight of 407.29 g/mol, XLogP of -11.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate is sourced from PubChem (CID 140608900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).