4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol

C14H11IN2O3S — CID 136885876

IUPAC4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
SMILESCS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3O)[nH]c2c1
InChIInChI=1S/C14H11IN2O3S/c1-21(19,20)9-3-4-11-12(7-9)17-14(16-11)10-6-8(15)2-5-13(10)18/h2-7,18H,1H3,(H,16,17)
InChIKeyACBPDPJBTQUAEN-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.94
Rot. Bonds2

About 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol

4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol (PubChem CID 136885876) has the molecular formula C14H11IN2O3S and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol.

Molecular Properties

Compound Name4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
PubChem CID136885876
Molecular FormulaC14H11IN2O3S
Molecular Weight414.22 g/mol
Exact Mass413.95
IUPAC Name4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
SMILESCS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3O)[nH]c2c1
InChIInChI=1S/C14H11IN2O3S/c1-21(19,20)9-3-4-11-12(7-9)17-14(16-11)10-6-8(15)2-5-13(10)18/h2-7,18H,1H3,(H,16,17)
InChIKeyACBPDPJBTQUAEN-UHFFFAOYSA-N
XLogP2.94
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
CID 136751588
2-(2,3-dimethylphenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067938
5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 62069000
2-(2-bromo-4-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069158
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 107793623
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420
(1S)-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)ethanol
CID 66264432
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 62069305
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
2-(4-bromo-1H-benzimidazol-2-yl)-4-iodophenol
CID 136951440
6-methylsulfonyl-2-propan-2-yl-1H-benzimidazole;molecular hydrogen
CID 142431788

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol?
The IUPAC name of 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol (CID 136885876) is 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol.
What is the SMILES notation for 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol?
The canonical SMILES for 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol is CS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3O)[nH]c2c1.
What is the InChIKey of 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol?
The InChIKey is ACBPDPJBTQUAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O3S/c1-21(19,20)9-3-4-11-12(7-9)17-14(16-11)10-6-8(15)2-5-13(10)18/h2-7,18H,1H3,(H,16,17).
What are the key properties of 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol?
4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol has a molecular weight of 414.22 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol is sourced from PubChem (CID 136885876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).