[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate

C20H24O3S — CID 147745645

IUPAC[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2ccc(C(C)C(C)CC)cc2)cc1
InChIInChI=1S/C20H24O3S/c1-5-15(3)16(4)18-9-11-19(12-10-18)23-24(21,22)20-13-7-17(6-2)8-14-20/h6-16H,2,5H2,1,3-4H3
InChIKeyHBFCPAHJLZMSEW-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.25
Rot. Bonds7

About [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate

[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate (PubChem CID 147745645) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate
PubChem CID147745645
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2ccc(C(C)C(C)CC)cc2)cc1
InChIInChI=1S/C20H24O3S/c1-5-15(3)16(4)18-9-11-19(12-10-18)23-24(21,22)20-13-7-17(6-2)8-14-20/h6-16H,2,5H2,1,3-4H3
InChIKeyHBFCPAHJLZMSEW-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate?
The IUPAC name of [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate (CID 147745645) is [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate.
What is the SMILES notation for [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate?
The canonical SMILES for [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)Oc2ccc(C(C)C(C)CC)cc2)cc1.
What is the InChIKey of [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate?
The InChIKey is HBFCPAHJLZMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-5-15(3)16(4)18-9-11-19(12-10-18)23-24(21,22)20-13-7-17(6-2)8-14-20/h6-16H,2,5H2,1,3-4H3.
What are the key properties of [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate?
[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate has a molecular weight of 344.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate is sourced from PubChem (CID 147745645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).