[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate

C32H32O6S — CID 59203756

IUPAC[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COC(C)=O)cc2)cc1
InChIInChI=1S/C32H32O6S/c1-20-15-25(16-21(2)23(20)4)26-17-22(3)32(27(18-26)19-37-24(5)33)38-29-9-13-31(14-10-29)39(34,35)30-11-7-28(36-6)8-12-30/h7-18H,19H2,1-6H3
InChIKeyVMXPJPFMUXHWRG-UHFFFAOYSA-N
MW544.67 g/mol
LogP7.28
Rot. Bonds8

About [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate

[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate (PubChem CID 59203756) has the molecular formula C32H32O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
PubChem CID59203756
Molecular FormulaC32H32O6S
Molecular Weight544.67 g/mol
Exact Mass544.19
IUPAC Name[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COC(C)=O)cc2)cc1
InChIInChI=1S/C32H32O6S/c1-20-15-25(16-21(2)23(20)4)26-17-22(3)32(27(18-26)19-37-24(5)33)38-29-9-13-31(14-10-29)39(34,35)30-11-7-28(36-6)8-12-30/h7-18H,19H2,1-6H3
InChIKeyVMXPJPFMUXHWRG-UHFFFAOYSA-N
XLogP7.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate
CID 59215337
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
CID 153395119
dipotassium;5-[3-(bromomethyl)-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-5-methylphenyl]-1,2,3-trimethylbenzene;hydride;methane;5-[[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methylperoxymethyl]pyrrolidin-2-one;oxido formate;5-oxopyrrolidine-2-carboxylic acid
CID 158772045
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
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-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
(4-methoxyphenyl)-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]phenol
CID 157225733
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
5-(4-methoxyphenyl)-1,2,3-trimethylbenzene
CID 132540116
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate?
The IUPAC name of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate (CID 59203756) is [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate is COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(-c4cc(C)c(C)c(C)c4)cc3COC(C)=O)cc2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate?
The InChIKey is VMXPJPFMUXHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O6S/c1-20-15-25(16-21(2)23(20)4)26-17-22(3)32(27(18-26)19-37-24(5)33)38-29-9-13-31(14-10-29)39(34,35)30-11-7-28(36-6)8-12-30/h7-18H,19H2,1-6H3.
What are the key properties of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate?
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate has a molecular weight of 544.67 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate is sourced from PubChem (CID 59203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).