2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid

C12H14N2O5S — CID 82337205

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
SMILESCCOc1ccc2nc(CS(=O)(=O)CC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O5S/c1-2-19-8-3-4-9-10(5-8)14-11(13-9)6-20(17,18)7-12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyOWXZWLBSAXGTAU-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.96
Rot. Bonds6

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid

2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid (PubChem CID 82337205) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
PubChem CID82337205
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
SMILESCCOc1ccc2nc(CS(=O)(=O)CC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O5S/c1-2-19-8-3-4-9-10(5-8)14-11(13-9)6-20(17,18)7-12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyOWXZWLBSAXGTAU-UHFFFAOYSA-N
XLogP0.96
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 3009995
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
N-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]-2-methylpropan-2-amine
CID 82336836
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996895
2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde
CID 84756475
2-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzoic acid
CID 84816254
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid (CID 82337205) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid is CCOc1ccc2nc(CS(=O)(=O)CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid?
The InChIKey is OWXZWLBSAXGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-19-8-3-4-9-10(5-8)14-11(13-9)6-20(17,18)7-12(15)16/h3-5H,2,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid?
2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid has a molecular weight of 298.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid is sourced from PubChem (CID 82337205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).