1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride

C7H12Cl2N2O2S — CID 19358764

IUPAC1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride
SMILESCC[n+]1ccn(C(C)S(=O)(=O)Cl)c1.[Cl-]
InChIInChI=1S/C7H12ClN2O2S.ClH/c1-3-9-4-5-10(6-9)7(2)13(8,11)12;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJZMQFGKDZVPTPK-UHFFFAOYSA-M
MW259.16 g/mol
LogP-2.11
Rot. Bonds3

About 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride

1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride (PubChem CID 19358764) has the molecular formula C7H12Cl2N2O2S and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride.

Molecular Properties

Compound Name1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride
PubChem CID19358764
Molecular FormulaC7H12Cl2N2O2S
Molecular Weight259.16 g/mol
Exact Mass258.00
IUPAC Name1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride
SMILESCC[n+]1ccn(C(C)S(=O)(=O)Cl)c1.[Cl-]
InChIInChI=1S/C7H12ClN2O2S.ClH/c1-3-9-4-5-10(6-9)7(2)13(8,11)12;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJZMQFGKDZVPTPK-UHFFFAOYSA-M
XLogP-2.11
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 5-2.11
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride?
The IUPAC name of 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride (CID 19358764) is 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride.
What is the SMILES notation for 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride?
The canonical SMILES for 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride is CC[n+]1ccn(C(C)S(=O)(=O)Cl)c1.[Cl-].
What is the InChIKey of 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride?
The InChIKey is JZMQFGKDZVPTPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12ClN2O2S.ClH/c1-3-9-4-5-10(6-9)7(2)13(8,11)12;/h4-7H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride?
1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride has a molecular weight of 259.16 g/mol, XLogP of -2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylimidazol-3-ium-1-yl)ethanesulfonyl chloride chloride is sourced from PubChem (CID 19358764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).