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

C34H36O8S — CID 59215337

IUPAC[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)Oc1cc(-c2cc(C)c(C)c(C)c2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H36O8S/c1-22-17-26(18-23(2)25(22)4)27-19-24(3)34(32(20-27)42-33(35)21-40-16-15-38-5)41-29-9-13-31(14-10-29)43(36,37)30-11-7-28(39-6)8-12-30/h7-14,17-20H,15-16,21H2,1-6H3
InChIKeyUCYPZWCCKURNLO-UHFFFAOYSA-N
MW604.72 g/mol
LogP6.79
Rot. Bonds12

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

[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate (PubChem CID 59215337) has the molecular formula C34H36O8S and a molecular weight of 604.72 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate
PubChem CID59215337
Molecular FormulaC34H36O8S
Molecular Weight604.72 g/mol
Exact Mass604.21
IUPAC Name[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)Oc1cc(-c2cc(C)c(C)c(C)c2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H36O8S/c1-22-17-26(18-23(2)25(22)4)27-19-24(3)34(32(20-27)42-33(35)21-40-16-15-38-5)41-29-9-13-31(14-10-29)43(36,37)30-11-7-28(39-6)8-12-30/h7-14,17-20H,15-16,21H2,1-6H3
InChIKeyUCYPZWCCKURNLO-UHFFFAOYSA-N
XLogP6.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
CID 59203756
3,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid;2-[4-[4-[4-[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(4-methoxyphenyl)pyridine
CID 160907553
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
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
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
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
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] 2-(2-methoxyethoxy)acetate?
The IUPAC name of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate (CID 59215337) is [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate is COCCOCC(=O)Oc1cc(-c2cc(C)c(C)c(C)c2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate?
The InChIKey is UCYPZWCCKURNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O8S/c1-22-17-26(18-23(2)25(22)4)27-19-24(3)34(32(20-27)42-33(35)21-40-16-15-38-5)41-29-9-13-31(14-10-29)43(36,37)30-11-7-28(39-6)8-12-30/h7-14,17-20H,15-16,21H2,1-6H3.
What are the key properties of [2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate?
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl] 2-(2-methoxyethoxy)acetate has a molecular weight of 604.72 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 59215337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).