butyl 3-ethyl-2H-imidazole-1-sulfonate

C9H18N2O3S — CID 175275291

IUPACbutyl 3-ethyl-2H-imidazole-1-sulfonate
SMILESCCCCOS(=O)(=O)N1C=CN(CC)C1
InChIInChI=1S/C9H18N2O3S/c1-3-5-8-14-15(12,13)11-7-6-10(4-2)9-11/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGLBPFYFCLOOQMQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.11
Rot. Bonds6

About butyl 3-ethyl-2H-imidazole-1-sulfonate

butyl 3-ethyl-2H-imidazole-1-sulfonate (PubChem CID 175275291) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is butyl 3-ethyl-2H-imidazole-1-sulfonate.

Molecular Properties

Compound Namebutyl 3-ethyl-2H-imidazole-1-sulfonate
PubChem CID175275291
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Namebutyl 3-ethyl-2H-imidazole-1-sulfonate
SMILESCCCCOS(=O)(=O)N1C=CN(CC)C1
InChIInChI=1S/C9H18N2O3S/c1-3-5-8-14-15(12,13)11-7-6-10(4-2)9-11/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGLBPFYFCLOOQMQ-UHFFFAOYSA-N
XLogP1.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-ethyl-2H-imidazole-1-sulfonate?
The IUPAC name of butyl 3-ethyl-2H-imidazole-1-sulfonate (CID 175275291) is butyl 3-ethyl-2H-imidazole-1-sulfonate.
What is the SMILES notation for butyl 3-ethyl-2H-imidazole-1-sulfonate?
The canonical SMILES for butyl 3-ethyl-2H-imidazole-1-sulfonate is CCCCOS(=O)(=O)N1C=CN(CC)C1.
What is the InChIKey of butyl 3-ethyl-2H-imidazole-1-sulfonate?
The InChIKey is GLBPFYFCLOOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-5-8-14-15(12,13)11-7-6-10(4-2)9-11/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of butyl 3-ethyl-2H-imidazole-1-sulfonate?
butyl 3-ethyl-2H-imidazole-1-sulfonate has a molecular weight of 234.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethyl-2H-imidazole-1-sulfonate is sourced from PubChem (CID 175275291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).