sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate

C8H10N2O5S — CID 141087023

IUPACsulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C8H10N2O5S/c11-8(15-16(12,13)14)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,12,13,14)
InChIKeySZMSRVGPIPMCJD-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.14
Rot. Bonds2

About sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate

sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate (PubChem CID 141087023) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namesulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
PubChem CID141087023
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Namesulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C8H10N2O5S/c11-8(15-16(12,13)14)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,12,13,14)
InChIKeySZMSRVGPIPMCJD-UHFFFAOYSA-N
XLogP-0.14
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The IUPAC name of sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate (CID 141087023) is sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate is O=C(OS(=O)(=O)O)C1CCc2nc[nH]c2C1.
What is the InChIKey of sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The InChIKey is SZMSRVGPIPMCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-8(15-16(12,13)14)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,12,13,14).
What are the key properties of sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate has a molecular weight of 246.24 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 141087023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).