1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene

C26H24O6S2 — CID 126710346

IUPAC1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(S(=O)(=O)C2=CCC(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)C=C2)cc1
InChIInChI=1S/C26H24O6S2/c1-19-3-11-23(12-4-19)33(27,28)25-15-7-21(8-16-25)32-22-9-17-26(18-10-22)34(29,30)24-13-5-20(31-2)6-14-24/h3-9,11-18,22H,10H2,1-2H3
InChIKeyWOJKLJNEBALNIX-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene

1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene (PubChem CID 126710346) has the molecular formula C26H24O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene
PubChem CID126710346
Molecular FormulaC26H24O6S2
Molecular Weight496.61 g/mol
Exact Mass496.10
IUPAC Name1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(S(=O)(=O)C2=CCC(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)C=C2)cc1
InChIInChI=1S/C26H24O6S2/c1-19-3-11-23(12-4-19)33(27,28)25-15-7-21(8-16-25)32-22-9-17-26(18-10-22)34(29,30)24-13-5-20(31-2)6-14-24/h3-9,11-18,22H,10H2,1-2H3
InChIKeyWOJKLJNEBALNIX-UHFFFAOYSA-N
XLogP4.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene (CID 126710346) is 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene is COc1ccc(S(=O)(=O)C2=CCC(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)C=C2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?
The InChIKey is WOJKLJNEBALNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6S2/c1-19-3-11-23(12-4-19)33(27,28)25-15-7-21(8-16-25)32-22-9-17-26(18-10-22)34(29,30)24-13-5-20(31-2)6-14-24/h3-9,11-18,22H,10H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?
1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene has a molecular weight of 496.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyphenyl)sulfonylcyclohexa-2,4-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 126710346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).