4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid

C21H26N2O3S — CID 87549838

IUPAC4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid
SMILESCCCCCC(CC)c1c(S(=O)(=O)O)ccc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C21H26N2O3S/c1-3-5-7-10-15(4-2)19-18(27(24,25)26)14-13-17-20(19)23-21(22-17)16-11-8-6-9-12-16/h6,8-9,11-15H,3-5,7,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyJJUJTQBPMJRQAB-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.55
Rot. Bonds8

About 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid

4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid (PubChem CID 87549838) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid
PubChem CID87549838
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid
SMILESCCCCCC(CC)c1c(S(=O)(=O)O)ccc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C21H26N2O3S/c1-3-5-7-10-15(4-2)19-18(27(24,25)26)14-13-17-20(19)23-21(22-17)16-11-8-6-9-12-16/h6,8-9,11-15H,3-5,7,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyJJUJTQBPMJRQAB-UHFFFAOYSA-N
XLogP5.55
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

octan-3-ylbenzene
CID 519547
2-dodecyl-4-(3-sulfobutyl)-1H-benzimidazole-5-sulfonic acid
CID 87268678
2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
CID 82007530
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
3-octan-3-ylfuran-2-carboxylic acid
CID 175418427
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 90754109
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
2-(1-trimethylsilyldodecyl)benzenesulfonic acid
CID 87350640
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328
potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
CID 101149085

Frequently Asked Questions

What is the IUPAC name of 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid?
The IUPAC name of 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid (CID 87549838) is 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid is CCCCCC(CC)c1c(S(=O)(=O)O)ccc2[nH]c(-c3ccccc3)nc12.
What is the InChIKey of 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid?
The InChIKey is JJUJTQBPMJRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-5-7-10-15(4-2)19-18(27(24,25)26)14-13-17-20(19)23-21(22-17)16-11-8-6-9-12-16/h6,8-9,11-15H,3-5,7,10H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid?
4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid has a molecular weight of 386.52 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-3-yl-2-phenyl-1H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 87549838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).