ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate

C11H12N2O4S — CID 63357941

IUPACethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C11H12N2O4S/c1-3-17-11(14)10-12-8-5-4-7(18(2,15)16)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyDNKUHCLEOLXDKM-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.14
Rot. Bonds3

About ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate

ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate (PubChem CID 63357941) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
PubChem CID63357941
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Nameethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C11H12N2O4S/c1-3-17-11(14)10-12-8-5-4-7(18(2,15)16)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyDNKUHCLEOLXDKM-UHFFFAOYSA-N
XLogP1.14
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate (CID 63357941) is ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1.
What is the InChIKey of ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate?
The InChIKey is DNKUHCLEOLXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-3-17-11(14)10-12-8-5-4-7(18(2,15)16)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate?
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 63357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).