trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate

C6H10NNa3O12S3 — CID 140603537

IUPACtrisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H13NO12S3.3Na/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;3*+1/p-3
InChIKeyILZCOUDDGJZHCA-UHFFFAOYSA-K
MW453.31 g/mol
LogP-12.47
Rot. Bonds7

About trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate

trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 140603537) has the molecular formula C6H10NNa3O12S3 and a molecular weight of 453.31 g/mol. Its IUPAC name is trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Nametrisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID140603537
Molecular FormulaC6H10NNa3O12S3
Molecular Weight453.31 g/mol
Exact Mass452.91
IUPAC Nametrisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H13NO12S3.3Na/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;3*+1/p-3
InChIKeyILZCOUDDGJZHCA-UHFFFAOYSA-K
XLogP-12.47
TPSA211.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.31
LogP ≤ 5-12.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 59010995
disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 140553784
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
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
[(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
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
trisodium;N-(4,6-disulfinatooxyoxan-3-yl)sulfamate
CID 140608900
[(2R)-4-hydroxyoxan-2-yl]methyl sulfate
CID 59456784
hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
CID 59820800

Frequently Asked Questions

What is the IUPAC name of trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 140603537) is trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is ILZCOUDDGJZHCA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H13NO12S3.3Na/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;3*+1/p-3.
What are the key properties of trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate?
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 453.31 g/mol, XLogP of -12.47, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 140603537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).