[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate

C57H52O16S4 — CID 23726441

IUPAC[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)OCC(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H52O16S4/c1-66-49-21-5-41(6-22-49)45-13-29-53(30-14-45)74(58,59)70-37-57(38-71-75(60,61)54-31-15-46(16-32-54)42-7-23-50(67-2)24-8-42,39-72-76(62,63)55-33-17-47(18-34-55)43-9-25-51(68-3)26-10-43)40-73-77(64,65)56-35-19-48(20-36-56)44-11-27-52(69-4)28-12-44/h5-36H,37-40H2,1-4H3
InChIKeyUWVJQJVQRXMEJS-UHFFFAOYSA-N
MW1121.29 g/mol
LogP10.30
Rot. Bonds24

About [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate

[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate (PubChem CID 23726441) has the molecular formula C57H52O16S4 and a molecular weight of 1121.29 g/mol. Its IUPAC name is [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
PubChem CID23726441
Molecular FormulaC57H52O16S4
Molecular Weight1121.29 g/mol
Exact Mass1120.21
IUPAC Name[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)OCC(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H52O16S4/c1-66-49-21-5-41(6-22-49)45-13-29-53(30-14-45)74(58,59)70-37-57(38-71-75(60,61)54-31-15-46(16-32-54)42-7-23-50(67-2)24-8-42,39-72-76(62,63)55-33-17-47(18-34-55)43-9-25-51(68-3)26-10-43)40-73-77(64,65)56-35-19-48(20-36-56)44-11-27-52(69-4)28-12-44/h5-36H,37-40H2,1-4H3
InChIKeyUWVJQJVQRXMEJS-UHFFFAOYSA-N
XLogP10.30
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.29
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
CID 89155428
(2-methylpropan-2-yl)oxy 4-methoxybenzenesulfonate
CID 24972903
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
trityl 4-methoxybenzenesulfonate
CID 139948091
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate?
The IUPAC name of [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate (CID 23726441) is [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate.
What is the SMILES notation for [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate?
The canonical SMILES for [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate is COc1ccc(-c2ccc(S(=O)(=O)OCC(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)(COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)COS(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate?
The InChIKey is UWVJQJVQRXMEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52O16S4/c1-66-49-21-5-41(6-22-49)45-13-29-53(30-14-45)74(58,59)70-37-57(38-71-75(60,61)54-31-15-46(16-32-54)42-7-23-50(67-2)24-8-42,39-72-76(62,63)55-33-17-47(18-34-55)43-9-25-51(68-3)26-10-43)40-73-77(64,65)56-35-19-48(20-36-56)44-11-27-52(69-4)28-12-44/h5-36H,37-40H2,1-4H3.
What are the key properties of [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate?
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate has a molecular weight of 1121.29 g/mol, XLogP of 10.30, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate is sourced from PubChem (CID 23726441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).