1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene

C13H16O2S — CID 23466820

IUPAC1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene
SMILESC=CS(=O)(=O)c1ccc(CC=C(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-4-16(14,15)13-9-7-12(8-10-13)6-5-11(2)3/h4-5,7-10H,1,6H2,2-3H3
InChIKeyHINAZFUGECHTMM-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.11
Rot. Bonds4

About 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene

1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene (PubChem CID 23466820) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene.

Molecular Properties

Compound Name1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene
PubChem CID23466820
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene
SMILESC=CS(=O)(=O)c1ccc(CC=C(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-4-16(14,15)13-9-7-12(8-10-13)6-5-11(2)3/h4-5,7-10H,1,6H2,2-3H3
InChIKeyHINAZFUGECHTMM-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene?
The IUPAC name of 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene (CID 23466820) is 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene.
What is the SMILES notation for 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene?
The canonical SMILES for 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene is C=CS(=O)(=O)c1ccc(CC=C(C)C)cc1.
What is the InChIKey of 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene?
The InChIKey is HINAZFUGECHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-4-16(14,15)13-9-7-12(8-10-13)6-5-11(2)3/h4-5,7-10H,1,6H2,2-3H3.
What are the key properties of 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene?
1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene has a molecular weight of 236.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene is sourced from PubChem (CID 23466820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).