1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene

C23H28O5S — CID 46192908

IUPAC1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(C2C=CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H28O5S/c1-16-10-12-18(13-11-16)29(24,25)23(17-8-6-5-7-9-17)19-14-21(27-3)22(28-4)15-20(19)26-2/h6,8,10-15,17,23H,5,7,9H2,1-4H3
InChIKeyKJQGLDAJDYGWBK-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.89
Rot. Bonds7

About 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene

1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene (PubChem CID 46192908) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene
PubChem CID46192908
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(C2C=CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H28O5S/c1-16-10-12-18(13-11-16)29(24,25)23(17-8-6-5-7-9-17)19-14-21(27-3)22(28-4)15-20(19)26-2/h6,8,10-15,17,23H,5,7,9H2,1-4H3
InChIKeyKJQGLDAJDYGWBK-UHFFFAOYSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethoxyphenyl 4-methylbenzene-1-sulfonate
CID 10125891
ON-013100
CID 11269418
Z-1-(4-Methylthio)-2-(3,4,5-trimethoxyphenyl)ethene
CID 6296346
4-[(E)-2-[(3-hydroxy-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
CID 24754471
(E)-1-[4-(Methylsulfanyl)phenyl]-2-(2,3,4-trimethoxyphenyl)ethene
CID 66553584
2,4,5-Trimethoxy-4'-methylthio-trans-stilbene
CID 66553585
4-(3,4,5-Trimethoxyphenyl)benzenesulfonamide
CID 127038553
5-[(E)-2-(benzenesulfonyl)ethenyl]-1,2,3-trimethoxybenzene
CID 168290626
Z-1-(4-Methylthio)-2-(3,5-trimethoxyphenyl)ethene
CID 5467340
1,2,3-Trimethoxy-5-[2-(4-methylsulfanylphenyl)ethyl]benzene
CID 44313880
1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylbenzene
CID 141519761
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfonyl-1,2,3-trimethoxybenzene
CID 141519764

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene?
The IUPAC name of 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene (CID 46192908) is 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene is COc1cc(OC)c(C(C2C=CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene?
The InChIKey is KJQGLDAJDYGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5S/c1-16-10-12-18(13-11-16)29(24,25)23(17-8-6-5-7-9-17)19-14-21(27-3)22(28-4)15-20(19)26-2/h6,8,10-15,17,23H,5,7,9H2,1-4H3.
What are the key properties of 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene?
1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene has a molecular weight of 416.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene is sourced from PubChem (CID 46192908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).