[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate

C28H22O8S — CID 2379395

IUPAC[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O8S/c1-33-21-7-3-19(4-8-21)27(29)35-23-11-15-25(16-12-23)37(31,32)26-17-13-24(14-18-26)36-28(30)20-5-9-22(34-2)10-6-20/h3-18H,1-2H3
InChIKeyMZLPUSWFUGYQCQ-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.97
Rot. Bonds8

About [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate

[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate (PubChem CID 2379395) has the molecular formula C28H22O8S and a molecular weight of 518.54 g/mol. Its IUPAC name is [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
PubChem CID2379395
Molecular FormulaC28H22O8S
Molecular Weight518.54 g/mol
Exact Mass518.10
IUPAC Name[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O8S/c1-33-21-7-3-19(4-8-21)27(29)35-23-11-15-25(16-12-23)37(31,32)26-17-13-24(14-18-26)36-28(30)20-5-9-22(34-2)10-6-20/h3-18H,1-2H3
InChIKeyMZLPUSWFUGYQCQ-UHFFFAOYSA-N
XLogP4.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
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1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
CID 139644161
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate (CID 2379395) is [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate?
The InChIKey is MZLPUSWFUGYQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8S/c1-33-21-7-3-19(4-8-21)27(29)35-23-11-15-25(16-12-23)37(31,32)26-17-13-24(14-18-26)36-28(30)20-5-9-22(34-2)10-6-20/h3-18H,1-2H3.
What are the key properties of [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate?
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate has a molecular weight of 518.54 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate is sourced from PubChem (CID 2379395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).