1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid

C15H22N2O7S2 — CID 87777134

IUPAC1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid
SMILESCCCCC(CCCOc1nc2ccccc2[nH]1)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H22N2O7S2/c1-2-3-9-15(25(18,19)20,26(21,22)23)10-6-11-24-14-16-12-7-4-5-8-13(12)17-14/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyRTHNIIZFEDMGHZ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.38
Rot. Bonds10

About 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid

1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid (PubChem CID 87777134) has the molecular formula C15H22N2O7S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid
PubChem CID87777134
Molecular FormulaC15H22N2O7S2
Molecular Weight406.48 g/mol
Exact Mass406.09
IUPAC Name1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid
SMILESCCCCC(CCCOc1nc2ccccc2[nH]1)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H22N2O7S2/c1-2-3-9-15(25(18,19)20,26(21,22)23)10-6-11-24-14-16-12-7-4-5-8-13(12)17-14/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyRTHNIIZFEDMGHZ-UHFFFAOYSA-N
XLogP2.38
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-benzimidazol-2-yloxy)-N,N-diethylpropan-1-amine
CID 154216054
1H-benzimidazol-2-yl butyl carbonate
CID 174919281
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
2-butoxy-3H-quinazolin-4-one
CID 136999718
1-(1H-benzimidazol-2-yloxy)-2-methylbutan-2-amine
CID 64573636
1-(1H-benzimidazol-2-yloxy)butane-2-thiol
CID 87069794
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
1H-benzimidazol-2-yl 2-oxoacetate
CID 87309005
1H-benzimidazol-2-yl dihydrogen phosphate
CID 174491341
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid?
The IUPAC name of 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid (CID 87777134) is 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid.
What is the SMILES notation for 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid?
The canonical SMILES for 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid is CCCCC(CCCOc1nc2ccccc2[nH]1)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid?
The InChIKey is RTHNIIZFEDMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7S2/c1-2-3-9-15(25(18,19)20,26(21,22)23)10-6-11-24-14-16-12-7-4-5-8-13(12)17-14/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23).
What are the key properties of 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid?
1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid has a molecular weight of 406.48 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid is sourced from PubChem (CID 87777134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).