1H-benzimidazol-2-yl naphthalene-2-sulfonate

C17H12N2O3S — CID 7559535

IUPAC1H-benzimidazol-2-yl naphthalene-2-sulfonate
SMILESO=S(=O)(Oc1nc2ccccc2[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12N2O3S/c20-23(21,14-10-9-12-5-1-2-6-13(12)11-14)22-17-18-15-7-3-4-8-16(15)19-17/h1-11H,(H,18,19)
InChIKeyHDTLUEBZKIZRGE-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.48
Rot. Bonds3

About 1H-benzimidazol-2-yl naphthalene-2-sulfonate

1H-benzimidazol-2-yl naphthalene-2-sulfonate (PubChem CID 7559535) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl naphthalene-2-sulfonate.

Molecular Properties

Compound Name1H-benzimidazol-2-yl naphthalene-2-sulfonate
PubChem CID7559535
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name1H-benzimidazol-2-yl naphthalene-2-sulfonate
SMILESO=S(=O)(Oc1nc2ccccc2[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12N2O3S/c20-23(21,14-10-9-12-5-1-2-6-13(12)11-14)22-17-18-15-7-3-4-8-16(15)19-17/h1-11H,(H,18,19)
InChIKeyHDTLUEBZKIZRGE-UHFFFAOYSA-N
XLogP3.48
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-yl naphthalene-2-sulfonate 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

1H-benzimidazol-2-yloxy-(4-methylphenyl)-oxo-sulfanylidene-λ6-sulfane
CID 54332759
CID 57351349
CID 57351349
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
1H-benzimidazol-2-yl dihydrogen phosphate
CID 174491341
methoxy naphthalene-2-sulfonate
CID 154112569
(7-naphthalen-2-ylsulfonyloxy-9H-fluoren-2-yl) naphthalene-2-sulfonate
CID 21234913
hydrazinyl naphthalene-2-sulfonate
CID 87641318
propan-2-yl naphthalene-2-sulfonate
CID 54505211
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
ethyl naphthalene-2-sulfonate;iron
CID 87451141
2-methylsulfanyloxy-1H-benzimidazole
CID 118398780

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl naphthalene-2-sulfonate?
The IUPAC name of 1H-benzimidazol-2-yl naphthalene-2-sulfonate (CID 7559535) is 1H-benzimidazol-2-yl naphthalene-2-sulfonate.
What is the SMILES notation for 1H-benzimidazol-2-yl naphthalene-2-sulfonate?
The canonical SMILES for 1H-benzimidazol-2-yl naphthalene-2-sulfonate is O=S(=O)(Oc1nc2ccccc2[nH]1)c1ccc2ccccc2c1.
What is the InChIKey of 1H-benzimidazol-2-yl naphthalene-2-sulfonate?
The InChIKey is HDTLUEBZKIZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-23(21,14-10-9-12-5-1-2-6-13(12)11-14)22-17-18-15-7-3-4-8-16(15)19-17/h1-11H,(H,18,19).
What are the key properties of 1H-benzimidazol-2-yl naphthalene-2-sulfonate?
1H-benzimidazol-2-yl naphthalene-2-sulfonate has a molecular weight of 324.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl naphthalene-2-sulfonate is sourced from PubChem (CID 7559535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).