(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid

C6H10N2O5S — CID 71410120

IUPAC(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid
SMILESO=C1NC2COC(CS(=O)(=O)O)C2N1
InChIInChI=1S/C6H10N2O5S/c9-6-7-3-1-13-4(5(3)8-6)2-14(10,11)12/h3-5H,1-2H2,(H2,7,8,9)(H,10,11,12)
InChIKeyRFCDCNHTWHDXFE-UHFFFAOYSA-N
MW222.22 g/mol
LogP-1.68
Rot. Bonds2

About (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid

(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid (PubChem CID 71410120) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid
PubChem CID71410120
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid
SMILESO=C1NC2COC(CS(=O)(=O)O)C2N1
InChIInChI=1S/C6H10N2O5S/c9-6-7-3-1-13-4(5(3)8-6)2-14(10,11)12/h3-5H,1-2H2,(H2,7,8,9)(H,10,11,12)
InChIKeyRFCDCNHTWHDXFE-UHFFFAOYSA-N
XLogP-1.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid?
The IUPAC name of (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid (CID 71410120) is (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid.
What is the SMILES notation for (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid?
The canonical SMILES for (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid is O=C1NC2COC(CS(=O)(=O)O)C2N1.
What is the InChIKey of (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid?
The InChIKey is RFCDCNHTWHDXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S/c9-6-7-3-1-13-4(5(3)8-6)2-14(10,11)12/h3-5H,1-2H2,(H2,7,8,9)(H,10,11,12).
What are the key properties of (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid?
(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid has a molecular weight of 222.22 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)methanesulfonic acid is sourced from PubChem (CID 71410120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).