methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate

C15H11ClN2O5S — CID 88845141

IUPACmethyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C15H11ClN2O5S/c1-22-15(19)14-17-12-7-4-10(8-13(12)18-14)23-24(20,21)11-5-2-9(16)3-6-11/h2-8H,1H3,(H,17,18)
InChIKeyRJQZEITZYJXEPT-UHFFFAOYSA-N
MW366.78 g/mol
LogP2.77
Rot. Bonds4

About methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate

methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate (PubChem CID 88845141) has the molecular formula C15H11ClN2O5S and a molecular weight of 366.78 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
PubChem CID88845141
Molecular FormulaC15H11ClN2O5S
Molecular Weight366.78 g/mol
Exact Mass366.01
IUPAC Namemethyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C15H11ClN2O5S/c1-22-15(19)14-17-12-7-4-10(8-13(12)18-14)23-24(20,21)11-5-2-9(16)3-6-11/h2-8H,1H3,(H,17,18)
InChIKeyRJQZEITZYJXEPT-UHFFFAOYSA-N
XLogP2.77
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.77
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-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845211
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
CID 131563579
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
methyl 6-(1H-pyrazol-5-yl)-1H-benzimidazole-2-carboxylate
CID 167772958
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate (CID 88845141) is methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
The InChIKey is RJQZEITZYJXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5S/c1-22-15(19)14-17-12-7-4-10(8-13(12)18-14)23-24(20,21)11-5-2-9(16)3-6-11/h2-8H,1H3,(H,17,18).
What are the key properties of methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate?
methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate has a molecular weight of 366.78 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 88845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).