3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride

C8H14ClN2O2S+ — CID 101342298

IUPAC3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
SMILESCCn1cc[n+](CCCS(=O)(=O)Cl)c1
InChIInChI=1S/C8H14ClN2O2S/c1-2-10-5-6-11(8-10)4-3-7-14(9,12)13/h5-6,8H,2-4,7H2,1H3/q+1
InChIKeyWIVWXYKJXNXKQU-UHFFFAOYSA-N
MW237.73 g/mol
LogP0.75
Rot. Bonds5

About 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride

3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride (PubChem CID 101342298) has the molecular formula C8H14ClN2O2S+ and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
PubChem CID101342298
Molecular FormulaC8H14ClN2O2S+
Molecular Weight237.73 g/mol
Exact Mass237.05
IUPAC Name3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
SMILESCCn1cc[n+](CCCS(=O)(=O)Cl)c1
InChIInChI=1S/C8H14ClN2O2S/c1-2-10-5-6-11(8-10)4-3-7-14(9,12)13/h5-6,8H,2-4,7H2,1H3/q+1
InChIKeyWIVWXYKJXNXKQU-UHFFFAOYSA-N
XLogP0.75
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
CID 123248524
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 175784964
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
CID 141218424
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
dibutyl-chloro-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannane
CID 50993122
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
CID 102041257
3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 172815722

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride?
The IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride (CID 101342298) is 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride is CCn1cc[n+](CCCS(=O)(=O)Cl)c1.
What is the InChIKey of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride?
The InChIKey is WIVWXYKJXNXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN2O2S/c1-2-10-5-6-11(8-10)4-3-7-14(9,12)13/h5-6,8H,2-4,7H2,1H3/q+1.
What are the key properties of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride?
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride has a molecular weight of 237.73 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride is sourced from PubChem (CID 101342298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).