1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene

C29H34O2S — CID 11430754

IUPAC1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene
SMILESCCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C29H34O2S/c1-3-4-5-6-7-14-19-28(24-15-10-8-11-16-24)29(25-17-12-9-13-18-25)26-20-22-27(23-21-26)32(2,30)31/h8-13,15-18,20-23H,3-7,14,19H2,1-2H3/b29-28-
InChIKeyMSQATXNWZSMZKT-ZIADKAODSA-N
MW446.66 g/mol
LogP7.80
Rot. Bonds11

About 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene

1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene (PubChem CID 11430754) has the molecular formula C29H34O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene
PubChem CID11430754
Molecular FormulaC29H34O2S
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene
SMILESCCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C29H34O2S/c1-3-4-5-6-7-14-19-28(24-15-10-8-11-16-24)29(25-17-12-9-13-18-25)26-20-22-27(23-21-26)32(2,30)31/h8-13,15-18,20-23H,3-7,14,19H2,1-2H3/b29-28-
InChIKeyMSQATXNWZSMZKT-ZIADKAODSA-N
XLogP7.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene 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 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene (CID 11430754) is 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene is CCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene?
The InChIKey is MSQATXNWZSMZKT-ZIADKAODSA-N. The full InChI is InChI=1S/C29H34O2S/c1-3-4-5-6-7-14-19-28(24-15-10-8-11-16-24)29(25-17-12-9-13-18-25)26-20-22-27(23-21-26)32(2,30)31/h8-13,15-18,20-23H,3-7,14,19H2,1-2H3/b29-28-.
What are the key properties of 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene?
1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene has a molecular weight of 446.66 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 11430754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).