(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate

C11H12BrN2O3S+ — CID 66574074

IUPAC(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate
SMILESCc1n(S(=O)(=O)Oc2ccc(Br)cc2)cc[n+]1C
InChIInChI=1S/C11H12BrN2O3S/c1-9-13(2)7-8-14(9)18(15,16)17-11-5-3-10(12)4-6-11/h3-8H,1-2H3/q+1
InChIKeyGZPNWUCRAKIBDR-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.56
Rot. Bonds3

About (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate

(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate (PubChem CID 66574074) has the molecular formula C11H12BrN2O3S+ and a molecular weight of 332.20 g/mol. Its IUPAC name is (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate.

Molecular Properties

Compound Name(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate
PubChem CID66574074
Molecular FormulaC11H12BrN2O3S+
Molecular Weight332.20 g/mol
Exact Mass330.97
IUPAC Name(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate
SMILESCc1n(S(=O)(=O)Oc2ccc(Br)cc2)cc[n+]1C
InChIInChI=1S/C11H12BrN2O3S/c1-9-13(2)7-8-14(9)18(15,16)17-11-5-3-10(12)4-6-11/h3-8H,1-2H3/q+1
InChIKeyGZPNWUCRAKIBDR-UHFFFAOYSA-N
XLogP1.56
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate?
The IUPAC name of (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate (CID 66574074) is (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate.
What is the SMILES notation for (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate?
The canonical SMILES for (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate is Cc1n(S(=O)(=O)Oc2ccc(Br)cc2)cc[n+]1C.
What is the InChIKey of (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate?
The InChIKey is GZPNWUCRAKIBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN2O3S/c1-9-13(2)7-8-14(9)18(15,16)17-11-5-3-10(12)4-6-11/h3-8H,1-2H3/q+1.
What are the key properties of (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate?
(4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate has a molecular weight of 332.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2,3-dimethylimidazol-3-ium-1-sulfonate is sourced from PubChem (CID 66574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).