1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid

C7H13N2O10S4+ — CID 87056967

About 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid

1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid (PubChem CID 87056967) has the molecular formula C7H13N2O10S4+ and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid.

Molecular Properties

• Compound Name: 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid
• PubChem CID: 87056967
• Molecular Formula: C7H13N2O10S4+
• Molecular Weight: 413.45 g/mol
• Exact Mass: 412.94
• IUPAC Name: 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid
• SMILES: O=S(O)C(O)(Cn1cc[n+](CC(O)(S(=O)O)S(=O)O)c1)S(=O)O
• InChI: InChI=1S/C7H12N2O10S4/c10-6(20(12)13,21(14)15)3-8-1-2-9(5-8)4-7(11,22(16)17)23(18)19/h1-2,5,10-11H,3-4H2,(H3-,12,13,14,15,16,17,18,19)/p+1
• InChIKey: NUSQUIXDSQYSCT-UHFFFAOYSA-O
• XLogP: -3.05
• TPSA: 198.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid?

The IUPAC name of 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid (CID 87056967) is 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid.

What is the SMILES notation for 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid?

The canonical SMILES for 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid is O=S(O)C(O)(Cn1cc[n+](CC(O)(S(=O)O)S(=O)O)c1)S(=O)O.

What is the InChIKey of 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid?

The InChIKey is NUSQUIXDSQYSCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O10S4/c10-6(20(12)13,21(14)15)3-8-1-2-9(5-8)4-7(11,22(16)17)23(18)19/h1-2,5,10-11H,3-4H2,(H3-,12,13,14,15,16,17,18,19)/p+1.

What are the key properties of 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid?

1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid has a molecular weight of 413.45 g/mol, XLogP of -3.05, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2-[3-(2-hydroxy-2,2-disulfinoethyl)imidazol-3-ium-1-yl]ethane-1,1-disulfinic acid is sourced from PubChem (CID 87056967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).