1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene

C26H30O2S — CID 57004706

IUPAC1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene
SMILESCC1=CC(c2ccc(S(=O)(=O)c3ccc(C4C=C(C)CCC4)cc3)cc2)CCC1
InChIInChI=1S/C26H30O2S/c1-19-5-3-7-23(17-19)21-9-13-25(14-10-21)29(27,28)26-15-11-22(12-16-26)24-8-4-6-20(2)18-24/h9-18,23-24H,3-8H2,1-2H3
InChIKeyDPSCGGIXIKKQOW-UHFFFAOYSA-N
MW406.59 g/mol
LogP6.95
Rot. Bonds4

About 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene

1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene (PubChem CID 57004706) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene
PubChem CID57004706
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Name1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene
SMILESCC1=CC(c2ccc(S(=O)(=O)c3ccc(C4C=C(C)CCC4)cc3)cc2)CCC1
InChIInChI=1S/C26H30O2S/c1-19-5-3-7-23(17-19)21-9-13-25(14-10-21)29(27,28)26-15-11-22(12-16-26)24-8-4-6-20(2)18-24/h9-18,23-24H,3-8H2,1-2H3
InChIKeyDPSCGGIXIKKQOW-UHFFFAOYSA-N
XLogP6.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene?
The IUPAC name of 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene (CID 57004706) is 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene?
The canonical SMILES for 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene is CC1=CC(c2ccc(S(=O)(=O)c3ccc(C4C=C(C)CCC4)cc3)cc2)CCC1.
What is the InChIKey of 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene?
The InChIKey is DPSCGGIXIKKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S/c1-19-5-3-7-23(17-19)21-9-13-25(14-10-21)29(27,28)26-15-11-22(12-16-26)24-8-4-6-20(2)18-24/h9-18,23-24H,3-8H2,1-2H3.
What are the key properties of 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene?
1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene has a molecular weight of 406.59 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohex-2-en-1-yl)-4-[4-(3-methylcyclohex-2-en-1-yl)phenyl]sulfonylbenzene is sourced from PubChem (CID 57004706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).