1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid

C18H21Br3N2O6S — CID 22887797

IUPAC1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
SMILESCCCCCCCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C(=O)O)c(C(=O)O)cc21
InChIInChI=1S/C18H21Br3N2O6S/c1-2-3-4-5-6-7-8-23-14-10-12(16(26)27)11(15(24)25)9-13(14)22-17(23)30(28,29)18(19,20)21/h9-10H,2-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyYXDANHXSOLVOFA-UHFFFAOYSA-N
MW633.15 g/mol
LogP5.36
Rot. Bonds10

About 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid

1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid (PubChem CID 22887797) has the molecular formula C18H21Br3N2O6S and a molecular weight of 633.15 g/mol. Its IUPAC name is 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
PubChem CID22887797
Molecular FormulaC18H21Br3N2O6S
Molecular Weight633.15 g/mol
Exact Mass629.87
IUPAC Name1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
SMILESCCCCCCCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C(=O)O)c(C(=O)O)cc21
InChIInChI=1S/C18H21Br3N2O6S/c1-2-3-4-5-6-7-8-23-14-10-12(16(26)27)11(15(24)25)9-13(14)22-17(23)30(28,29)18(19,20)21/h9-10H,2-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyYXDANHXSOLVOFA-UHFFFAOYSA-N
XLogP5.36
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741069
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
1-heptyl-5,6-dimethylbenzimidazol-2-amine
CID 82359044
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
CID 22603577
2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid
CID 98160417
3-dodecyl-2-methylimidazole-4-carboxylic acid
CID 65173160
6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid?
The IUPAC name of 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid (CID 22887797) is 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid.
What is the SMILES notation for 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid?
The canonical SMILES for 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid is CCCCCCCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C(=O)O)c(C(=O)O)cc21.
What is the InChIKey of 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid?
The InChIKey is YXDANHXSOLVOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br3N2O6S/c1-2-3-4-5-6-7-8-23-14-10-12(16(26)27)11(15(24)25)9-13(14)22-17(23)30(28,29)18(19,20)21/h9-10H,2-8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid?
1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid has a molecular weight of 633.15 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid is sourced from PubChem (CID 22887797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).