1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid

C16H16N2O4S — CID 2772550

IUPAC1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid
SMILESCc1cccc(OCCn2c(S(=O)(=O)O)nc3ccccc32)c1
InChIInChI=1S/C16H16N2O4S/c1-12-5-4-6-13(11-12)22-10-9-18-15-8-3-2-7-14(15)17-16(18)23(19,20)21/h2-8,11H,9-10H2,1H3,(H,19,20,21)
InChIKeyRRAQKSYLKXILPW-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid

1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid (PubChem CID 2772550) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid
PubChem CID2772550
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid
SMILESCc1cccc(OCCn2c(S(=O)(=O)O)nc3ccccc32)c1
InChIInChI=1S/C16H16N2O4S/c1-12-5-4-6-13(11-12)22-10-9-18-15-8-3-2-7-14(15)17-16(18)23(19,20)21/h2-8,11H,9-10H2,1H3,(H,19,20,21)
InChIKeyRRAQKSYLKXILPW-UHFFFAOYSA-N
XLogP2.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]methanol
CID 741502
[1-[(2-Methoxyphenyl)methyl]benzimidazol-2-yl]methanol
CID 755585
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
N-(4-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 1090103
1-[2-(4-fluorophenoxy)ethyl]-2-methyl-1H-benzimidazole
CID 761921
1-[2-(4-Methoxy-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine
CID 780983
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
2-(phenoxymethyl)-1-propyl-1H-benzimidazole
CID 921242
1-((2-Methoxyphenyl)methyl)-2-methyl-1H-benzimidazole
CID 940002

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid (CID 2772550) is 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid is Cc1cccc(OCCn2c(S(=O)(=O)O)nc3ccccc32)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid?
The InChIKey is RRAQKSYLKXILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-5-4-6-13(11-12)22-10-9-18-15-8-3-2-7-14(15)17-16(18)23(19,20)21/h2-8,11H,9-10H2,1H3,(H,19,20,21).
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid?
1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid has a molecular weight of 332.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]benzimidazole-2-sulfonic acid is sourced from PubChem (CID 2772550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).