6-(benzimidazol-1-yl)hexane-1-sulfonic acid

C13H18N2O3S — CID 18415223

IUPAC6-(benzimidazol-1-yl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCn1cnc2ccccc21
InChIInChI=1S/C13H18N2O3S/c16-19(17,18)10-6-2-1-5-9-15-11-14-12-7-3-4-8-13(12)15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18)
InChIKeyYSIYXBSPHPWZHH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.48
Rot. Bonds7

About 6-(benzimidazol-1-yl)hexane-1-sulfonic acid

6-(benzimidazol-1-yl)hexane-1-sulfonic acid (PubChem CID 18415223) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)hexane-1-sulfonic acid
PubChem CID18415223
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name6-(benzimidazol-1-yl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCn1cnc2ccccc21
InChIInChI=1S/C13H18N2O3S/c16-19(17,18)10-6-2-1-5-9-15-11-14-12-7-3-4-8-13(12)15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18)
InChIKeyYSIYXBSPHPWZHH-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
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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Related Compounds

1-(6-chlorohexyl)benzimidazole
CID 62228178
2-(benzimidazol-1-yl)ethanesulfonyl fluoride
CID 4107358
1-(18-phenyloctadecyl)benzimidazole
CID 67925718
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
N-[3-(benzimidazol-1-yl)propyl]-1-bromomethanesulfonamide
CID 83093191
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
bis(1-butylbenzimidazole);ethane
CID 142164287
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)hexane-1-sulfonic acid?
The IUPAC name of 6-(benzimidazol-1-yl)hexane-1-sulfonic acid (CID 18415223) is 6-(benzimidazol-1-yl)hexane-1-sulfonic acid.
What is the SMILES notation for 6-(benzimidazol-1-yl)hexane-1-sulfonic acid?
The canonical SMILES for 6-(benzimidazol-1-yl)hexane-1-sulfonic acid is O=S(=O)(O)CCCCCCn1cnc2ccccc21.
What is the InChIKey of 6-(benzimidazol-1-yl)hexane-1-sulfonic acid?
The InChIKey is YSIYXBSPHPWZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-19(17,18)10-6-2-1-5-9-15-11-14-12-7-3-4-8-13(12)15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18).
What are the key properties of 6-(benzimidazol-1-yl)hexane-1-sulfonic acid?
6-(benzimidazol-1-yl)hexane-1-sulfonic acid has a molecular weight of 282.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)hexane-1-sulfonic acid is sourced from PubChem (CID 18415223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).