methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate

C15H11BrN2O5S — CID 88845211

IUPACmethyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(OS(=O)(=O)c3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C15H11BrN2O5S/c1-22-15(19)14-17-12-6-5-10(8-13(12)18-14)23-24(20,21)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,18)
InChIKeyVVMCJTGWWSFDIG-UHFFFAOYSA-N
MW411.23 g/mol
LogP2.88
Rot. Bonds4

About methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate

methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate (PubChem CID 88845211) has the molecular formula C15H11BrN2O5S and a molecular weight of 411.23 g/mol. Its IUPAC name is methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
PubChem CID88845211
Molecular FormulaC15H11BrN2O5S
Molecular Weight411.23 g/mol
Exact Mass409.96
IUPAC Namemethyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(OS(=O)(=O)c3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C15H11BrN2O5S/c1-22-15(19)14-17-12-6-5-10(8-13(12)18-14)23-24(20,21)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,18)
InChIKeyVVMCJTGWWSFDIG-UHFFFAOYSA-N
XLogP2.88
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845141
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
CID 131563579
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-bromobenzenesulfonate
CID 21222348
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate (CID 88845211) is methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2ccc(OS(=O)(=O)c3cccc(Br)c3)cc2[nH]1.
What is the InChIKey of methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The InChIKey is VVMCJTGWWSFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O5S/c1-22-15(19)14-17-12-6-5-10(8-13(12)18-14)23-24(20,21)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,18).
What are the key properties of methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate has a molecular weight of 411.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 88845211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).