4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium

C13H16N2O3S — CID 171623632

IUPAC4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-8-5-3-7-6-8/h2-5H,1H3,(H,8,9,10);2-3,5-6H,1,4H2
InChIKeyWANRFSKKZSHVAG-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.39
Rot. Bonds3

About 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium

4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium (PubChem CID 171623632) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium
PubChem CID171623632
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-8-5-3-7-6-8/h2-5H,1H3,(H,8,9,10);2-3,5-6H,1,4H2
InChIKeyWANRFSKKZSHVAG-UHFFFAOYSA-N
XLogP1.39
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium (CID 171623632) is 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium is C=CC[n+]1cc[nH]c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium?
The InChIKey is WANRFSKKZSHVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-8-5-3-7-6-8/h2-5H,1H3,(H,8,9,10);2-3,5-6H,1,4H2.
What are the key properties of 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium?
4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium has a molecular weight of 280.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-prop-2-enyl-1H-imidazol-3-ium is sourced from PubChem (CID 171623632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).