[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate

C28H22O8S — CID 988900

IUPAC[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1
InChIInChI=1S/C28H22O8S/c1-33-23-7-3-5-19(17-23)27(29)35-21-9-13-25(14-10-21)37(31,32)26-15-11-22(12-16-26)36-28(30)20-6-4-8-24(18-20)34-2/h3-18H,1-2H3
InChIKeyMYPWNLZXASUAPZ-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.97
Rot. Bonds8

About [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate

[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate (PubChem CID 988900) has the molecular formula C28H22O8S and a molecular weight of 518.54 g/mol. Its IUPAC name is [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
PubChem CID988900
Molecular FormulaC28H22O8S
Molecular Weight518.54 g/mol
Exact Mass518.10
IUPAC Name[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1
InChIInChI=1S/C28H22O8S/c1-33-23-7-3-5-19(17-23)27(29)35-21-9-13-25(14-10-21)37(31,32)26-15-11-22(12-16-26)36-28(30)20-6-4-8-24(18-20)34-2/h3-18H,1-2H3
InChIKeyMYPWNLZXASUAPZ-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

[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[3-(3,4-dimethylphenyl)sulfonyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 1217551
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
CID 23936949
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-methoxybenzoate
CID 3286723
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate (CID 988900) is [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1.
What is the InChIKey of [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate?
The InChIKey is MYPWNLZXASUAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8S/c1-33-23-7-3-5-19(17-23)27(29)35-21-9-13-25(14-10-21)37(31,32)26-15-11-22(12-16-26)36-28(30)20-6-4-8-24(18-20)34-2/h3-18H,1-2H3.
What are the key properties of [4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate?
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-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-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate is sourced from PubChem (CID 988900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).