[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene

C32H42O4S2 — CID 24813323

IUPAC[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene
SMILESCC1=C(CC/C(C)=C/C(C/C(C)=C/CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C32H42O4S2/c1-25(18-19-31-27(3)13-12-21-32(31,4)5)23-30(38(35,36)29-16-10-7-11-17-29)24-26(2)20-22-37(33,34)28-14-8-6-9-15-28/h6-11,14-17,20,23,30H,12-13,18-19,21-22,24H2,1-5H3/b25-23+,26-20+
InChIKeyFEWVBXZNTULSTK-DPWPWZFLSA-N
MW554.82 g/mol
LogP7.89
Rot. Bonds11

About [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene

[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene (PubChem CID 24813323) has the molecular formula C32H42O4S2 and a molecular weight of 554.82 g/mol. Its IUPAC name is [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene
PubChem CID24813323
Molecular FormulaC32H42O4S2
Molecular Weight554.82 g/mol
Exact Mass554.25
IUPAC Name[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene
SMILESCC1=C(CC/C(C)=C/C(C/C(C)=C/CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C32H42O4S2/c1-25(18-19-31-27(3)13-12-21-32(31,4)5)23-30(38(35,36)29-16-10-7-11-17-29)24-26(2)20-22-37(33,34)28-14-8-6-9-15-28/h6-11,14-17,20,23,30H,12-13,18-19,21-22,24H2,1-5H3/b25-23+,26-20+
InChIKeyFEWVBXZNTULSTK-DPWPWZFLSA-N
XLogP7.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene 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 [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene?
The IUPAC name of [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene (CID 24813323) is [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene.
What is the SMILES notation for [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene?
The canonical SMILES for [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene is CC1=C(CC/C(C)=C/C(C/C(C)=C/CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(C)(C)CCC1.
What is the InChIKey of [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene?
The InChIKey is FEWVBXZNTULSTK-DPWPWZFLSA-N. The full InChI is InChI=1S/C32H42O4S2/c1-25(18-19-31-27(3)13-12-21-32(31,4)5)23-30(38(35,36)29-16-10-7-11-17-29)24-26(2)20-22-37(33,34)28-14-8-6-9-15-28/h6-11,14-17,20,23,30H,12-13,18-19,21-22,24H2,1-5H3/b25-23+,26-20+.
What are the key properties of [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene?
[(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene has a molecular weight of 554.82 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]sulfonylbenzene is sourced from PubChem (CID 24813323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).