1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium

C11H12N3O4S+ — CID 101181308

IUPAC1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium
SMILESCc1n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc[n+]1C
InChIInChI=1S/C11H12N3O4S/c1-9-12(2)6-7-13(9)19(17,18)11-5-3-4-10(8-11)14(15)16/h3-8H,1-2H3/q+1
InChIKeyFUAFUHFKCMZQIN-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.77
Rot. Bonds3

About 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium

1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium (PubChem CID 101181308) has the molecular formula C11H12N3O4S+ and a molecular weight of 282.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium
PubChem CID101181308
Molecular FormulaC11H12N3O4S+
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium
SMILESCc1n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc[n+]1C
InChIInChI=1S/C11H12N3O4S/c1-9-12(2)6-7-13(9)19(17,18)11-5-3-4-10(8-11)14(15)16/h3-8H,1-2H3/q+1
InChIKeyFUAFUHFKCMZQIN-UHFFFAOYSA-N
XLogP0.77
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(3-nitrophenyl)sulfonylpyrazol-3-amine
CID 110868070
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium (CID 101181308) is 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium is Cc1n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc[n+]1C.
What is the InChIKey of 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium?
The InChIKey is FUAFUHFKCMZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3O4S/c1-9-12(2)6-7-13(9)19(17,18)11-5-3-4-10(8-11)14(15)16/h3-8H,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium?
1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium has a molecular weight of 282.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium is sourced from PubChem (CID 101181308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).