4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene

C28H26O4S — CID 58427648

IUPAC4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
SMILESCOc1ccc(Cc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C28H26O4S/c1-20-4-15-28(18-21(20)2)33(29,30)27-16-13-26(14-17-27)32-25-11-7-23(8-12-25)19-22-5-9-24(31-3)10-6-22/h4-18H,19H2,1-3H3
InChIKeyQQEWWXGPPNGENZ-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.53
Rot. Bonds7

About 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene

4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene (PubChem CID 58427648) has the molecular formula C28H26O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
PubChem CID58427648
Molecular FormulaC28H26O4S
Molecular Weight458.58 g/mol
Exact Mass458.16
IUPAC Name4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
SMILESCOc1ccc(Cc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C28H26O4S/c1-20-4-15-28(18-21(20)2)33(29,30)27-16-13-26(14-17-27)32-25-11-7-23(8-12-25)19-22-5-9-24(31-3)10-6-22/h4-18H,19H2,1-3H3
InChIKeyQQEWWXGPPNGENZ-UHFFFAOYSA-N
XLogP6.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
4-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 58598667
[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
CID 90128560
potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate
CID 158047655
1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158013343
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 59132534
(3,4-dimethylphenyl)-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-3-methylphenyl]methanone;[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;ethane;methane
CID 159868198

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene (CID 58427648) is 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene is COc1ccc(Cc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene?
The InChIKey is QQEWWXGPPNGENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4S/c1-20-4-15-28(18-21(20)2)33(29,30)27-16-13-26(14-17-27)32-25-11-7-23(8-12-25)19-22-5-9-24(31-3)10-6-22/h4-18H,19H2,1-3H3.
What are the key properties of 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene?
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene has a molecular weight of 458.58 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 58427648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).