2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid

C24H40N2O3S2 — CID 11374789

IUPAC2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCSc1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C24H40N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-24-25-22-18-17-21(31(27,28)29)20-23(22)26-24/h17-18,20H,2-16,19H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyGDZPTKKXRAYDSM-UHFFFAOYSA-N
MW468.73 g/mol
LogP7.77
Rot. Bonds18

About 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid

2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid (PubChem CID 11374789) has the molecular formula C24H40N2O3S2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
PubChem CID11374789
Molecular FormulaC24H40N2O3S2
Molecular Weight468.73 g/mol
Exact Mass468.25
IUPAC Name2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCSc1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C24H40N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-24-25-22-18-17-21(31(27,28)29)20-23(22)26-24/h17-18,20H,2-16,19H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyGDZPTKKXRAYDSM-UHFFFAOYSA-N
XLogP7.77
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid (CID 11374789) is 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid is CCCCCCCCCCCCCCCCCSc1nc2ccc(S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid?
The InChIKey is GDZPTKKXRAYDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-24-25-22-18-17-21(31(27,28)29)20-23(22)26-24/h17-18,20H,2-16,19H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid?
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid has a molecular weight of 468.73 g/mol, XLogP of 7.77, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 11374789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).