4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane

C6H11NO9S2-2 — CID 59672096

IUPAC4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
SMILES[H]N=S(=O)([O-])OC1COC(COS(=O)(=O)[O-])CC1O
InChIInChI=1S/C6H13NO9S2/c7-17(9,10)16-6-3-14-4(1-5(6)8)2-15-18(11,12)13/h4-6,8H,1-3H2,(H2,7,9,10)(H,11,12,13)/p-2
InChIKeyJDJNTVGLYSCWPE-UHFFFAOYSA-L
MW305.29 g/mol
LogP-1.91
Rot. Bonds5

About 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane

4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane (PubChem CID 59672096) has the molecular formula C6H11NO9S2-2 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane.

Molecular Properties

Compound Name4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
PubChem CID59672096
Molecular FormulaC6H11NO9S2-2
Molecular Weight305.29 g/mol
Exact Mass304.99
IUPAC Name4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
SMILES[H]N=S(=O)([O-])OC1COC(COS(=O)(=O)[O-])CC1O
InChIInChI=1S/C6H13NO9S2/c7-17(9,10)16-6-3-14-4(1-5(6)8)2-15-18(11,12)13/h4-6,8H,1-3H2,(H2,7,9,10)(H,11,12,13)/p-2
InChIKeyJDJNTVGLYSCWPE-UHFFFAOYSA-L
XLogP-1.91
TPSA169.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 59010995
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 123269458
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[(2R)-4-hydroxyoxan-2-yl]methyl sulfate
CID 59456784
[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
CID 59011103
heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
CID 161361983
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 59920816
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane?
The IUPAC name of 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane (CID 59672096) is 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane.
What is the SMILES notation for 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane?
The canonical SMILES for 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane is [H]N=S(=O)([O-])OC1COC(COS(=O)(=O)[O-])CC1O.
What is the InChIKey of 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane?
The InChIKey is JDJNTVGLYSCWPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H13NO9S2/c7-17(9,10)16-6-3-14-4(1-5(6)8)2-15-18(11,12)13/h4-6,8H,1-3H2,(H2,7,9,10)(H,11,12,13)/p-2.
What are the key properties of 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane?
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane has a molecular weight of 305.29 g/mol, XLogP of -1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane is sourced from PubChem (CID 59672096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).