disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate

C6H11NNa2O12S3 — CID 140659139

IUPACdisodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H13NO12S3.2Na/c8-20(9,10)7-5-3-17-4(2-18-21(11,12)13)1-6(5)19-22(14,15)16;;/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyOEUYSQXDLYIXMQ-UHFFFAOYSA-L
MW431.33 g/mol
LogP-9.13
Rot. Bonds7

About disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate

disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 140659139) has the molecular formula C6H11NNa2O12S3 and a molecular weight of 431.33 g/mol. Its IUPAC name is disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID140659139
Molecular FormulaC6H11NNa2O12S3
Molecular Weight431.33 g/mol
Exact Mass430.92
IUPAC Namedisodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H13NO12S3.2Na/c8-20(9,10)7-5-3-17-4(2-18-21(11,12)13)1-6(5)19-22(14,15)16;;/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyOEUYSQXDLYIXMQ-UHFFFAOYSA-L
XLogP-9.13
TPSA208.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 5-9.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 59010995
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 123269458
[(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
disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 140553784
[(2R)-4-hydroxyoxan-2-yl]methyl sulfate
CID 59456784
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015

Frequently Asked Questions

What is the IUPAC name of disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 140659139) is disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=S(=O)(O)NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is OEUYSQXDLYIXMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H13NO12S3.2Na/c8-20(9,10)7-5-3-17-4(2-18-21(11,12)13)1-6(5)19-22(14,15)16;;/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 431.33 g/mol, XLogP of -9.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 140659139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).