3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane

C21H30O3S — CID 54406014

IUPAC3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCS(=O)(=O)c1ccccc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C21H30O3S/c1-17(13-14-20-21(3,4)24-20)9-8-10-18(2)15-16-25(22,23)19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3
InChIKeyVQSMCQGXIRNZQX-UHFFFAOYSA-N
MW362.54 g/mol
LogP5.09
Rot. Bonds9

About 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane

3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 54406014) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID54406014
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCS(=O)(=O)c1ccccc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C21H30O3S/c1-17(13-14-20-21(3,4)24-20)9-8-10-18(2)15-16-25(22,23)19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3
InChIKeyVQSMCQGXIRNZQX-UHFFFAOYSA-N
XLogP5.09
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane 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 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane (CID 54406014) is 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane is CC(=CCS(=O)(=O)c1ccccc1)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is VQSMCQGXIRNZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3S/c1-17(13-14-20-21(3,4)24-20)9-8-10-18(2)15-16-25(22,23)19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3.
What are the key properties of 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 362.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(benzenesulfonyl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 54406014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).