(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid

C10H12N2O3S — CID 175304465

IUPAC(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
SMILESCCc1nc2ccc(CS(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C10H12N2O3S/c1-2-10-11-8-4-3-7(5-9(8)12-10)6-16(13,14)15/h3-5H,2,6H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyDLSFNFKVMFASLB-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.51
Rot. Bonds3

About (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid

(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid (PubChem CID 175304465) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
PubChem CID175304465
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
SMILESCCc1nc2ccc(CS(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C10H12N2O3S/c1-2-10-11-8-4-3-7(5-9(8)12-10)6-16(13,14)15/h3-5H,2,6H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyDLSFNFKVMFASLB-UHFFFAOYSA-N
XLogP1.51
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-2-amine
CID 82493442
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
2-(2-ethyl-3H-benzimidazol-5-yl)-N-phenylacetamide
CID 110772765
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
N-(3-acetylphenyl)-2-(2-ethyl-3H-benzimidazol-5-yl)acetamide
CID 110772781
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-(2-ethyl-3H-benzimidazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110772732
2-ethyl-6-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82500177

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid?
The IUPAC name of (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid (CID 175304465) is (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid.
What is the SMILES notation for (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid?
The canonical SMILES for (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid is CCc1nc2ccc(CS(=O)(=O)O)cc2[nH]1.
What is the InChIKey of (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid?
The InChIKey is DLSFNFKVMFASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-2-10-11-8-4-3-7(5-9(8)12-10)6-16(13,14)15/h3-5H,2,6H2,1H3,(H,11,12)(H,13,14,15).
What are the key properties of (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid?
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid has a molecular weight of 240.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 175304465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).