4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid

C10H10N2O3S — CID 87320076

IUPAC4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid
SMILESC=CCc1cccc2[nH]c(S(=O)(=O)O)nc12
InChIInChI=1S/C10H10N2O3S/c1-2-4-7-5-3-6-8-9(7)12-10(11-8)16(13,14)15/h2-3,5-6H,1,4H2,(H,11,12)(H,13,14,15)
InChIKeyJJHLFTDPIBFBOK-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.54
Rot. Bonds3

About 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid

4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid (PubChem CID 87320076) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid
PubChem CID87320076
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid
SMILESC=CCc1cccc2[nH]c(S(=O)(=O)O)nc12
InChIInChI=1S/C10H10N2O3S/c1-2-4-7-5-3-6-8-9(7)12-10(11-8)16(13,14)15/h2-3,5-6H,1,4H2,(H,11,12)(H,13,14,15)
InChIKeyJJHLFTDPIBFBOK-UHFFFAOYSA-N
XLogP1.54
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid (CID 87320076) is 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid is C=CCc1cccc2[nH]c(S(=O)(=O)O)nc12.
What is the InChIKey of 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid?
The InChIKey is JJHLFTDPIBFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-4-7-5-3-6-8-9(7)12-10(11-8)16(13,14)15/h2-3,5-6H,1,4H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid?
4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid has a molecular weight of 238.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 87320076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).