dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate

C6H8Bi2O18S3 — CID 173193760

IUPACdibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3]
InChIInChI=1S/C6H8O6.2Bi.3H2O4S/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;3*1-5(2,3)4/h2,5,7-10H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/t2-,5+;;;;;/m0...../s1
InChIKeyOWKKMPVWSYFNSN-XCTPRCOBSA-H
MW882.27 g/mol
LogP-6.18
Rot. Bonds2

About dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate

dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate (PubChem CID 173193760) has the molecular formula C6H8Bi2O18S3 and a molecular weight of 882.27 g/mol. Its IUPAC name is dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate.

Molecular Properties

Compound Namedibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate
PubChem CID173193760
Molecular FormulaC6H8Bi2O18S3
Molecular Weight882.27 g/mol
Exact Mass881.85
IUPAC Namedibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3]
InChIInChI=1S/C6H8O6.2Bi.3H2O4S/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;3*1-5(2,3)4/h2,5,7-10H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/t2-,5+;;;;;/m0...../s1
InChIKeyOWKKMPVWSYFNSN-XCTPRCOBSA-H
XLogP-6.18
TPSA348.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.27
LogP ≤ 5-6.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate?
The IUPAC name of dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate (CID 173193760) is dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate.
What is the SMILES notation for dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate?
The canonical SMILES for dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3].
What is the InChIKey of dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate?
The InChIKey is OWKKMPVWSYFNSN-XCTPRCOBSA-H. The full InChI is InChI=1S/C6H8O6.2Bi.3H2O4S/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;3*1-5(2,3)4/h2,5,7-10H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/t2-,5+;;;;;/m0...../s1.
What are the key properties of dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate?
dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate has a molecular weight of 882.27 g/mol, XLogP of -6.18, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate is sourced from PubChem (CID 173193760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).