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

C27H30O2S — CID 11247111

IUPAC1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene
SMILESCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H30O2S/c1-3-4-5-12-17-26(22-13-8-6-9-14-22)27(23-15-10-7-11-16-23)24-18-20-25(21-19-24)30(2,28)29/h6-11,13-16,18-21H,3-5,12,17H2,1-2H3/b27-26-
InChIKeyPCYCJSPLWWNDPF-RQZHXJHFSA-N
MW418.60 g/mol
LogP7.02
Rot. Bonds9

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

1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene (PubChem CID 11247111) has the molecular formula C27H30O2S and a molecular weight of 418.60 g/mol. Its IUPAC name is 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene
PubChem CID11247111
Molecular FormulaC27H30O2S
Molecular Weight418.60 g/mol
Exact Mass418.20
IUPAC Name1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene
SMILESCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C27H30O2S/c1-3-4-5-12-17-26(22-13-8-6-9-14-22)27(23-15-10-7-11-16-23)24-18-20-25(21-19-24)30(2,28)29/h6-11,13-16,18-21H,3-5,12,17H2,1-2H3/b27-26-
InChIKeyPCYCJSPLWWNDPF-RQZHXJHFSA-N
XLogP7.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 57.02
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-diphenyloct-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-diphenyloct-1-enyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene (CID 11247111) is 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene is CCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene?
The InChIKey is PCYCJSPLWWNDPF-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H30O2S/c1-3-4-5-12-17-26(22-13-8-6-9-14-22)27(23-15-10-7-11-16-23)24-18-20-25(21-19-24)30(2,28)29/h6-11,13-16,18-21H,3-5,12,17H2,1-2H3/b27-26-.
What are the key properties of 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene?
1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene has a molecular weight of 418.60 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-diphenyloct-1-enyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 11247111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).