2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid

C38H30O9S2 — CID 58185878

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(OC)cc6)cc5)c(S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C38H30O9S2/c1-44-30-11-3-26(4-12-30)28-7-15-32(16-8-28)46-33-19-21-35(22-20-33)48(39,40)36-23-24-37(38(25-36)49(41,42)43)47-34-17-9-29(10-18-34)27-5-13-31(45-2)14-6-27/h3-25H,1-2H3,(H,41,42,43)
InChIKeyOUFFIZXGAYAANM-UHFFFAOYSA-N
MW694.78 g/mol
LogP8.70
Rot. Bonds11

About 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58185878) has the molecular formula C38H30O9S2 and a molecular weight of 694.78 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58185878
Molecular FormulaC38H30O9S2
Molecular Weight694.78 g/mol
Exact Mass694.13
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(OC)cc6)cc5)c(S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C38H30O9S2/c1-44-30-11-3-26(4-12-30)28-7-15-32(16-8-28)46-33-19-21-35(22-20-33)48(39,40)36-23-24-37(38(25-36)49(41,42)43)47-34-17-9-29(10-18-34)27-5-13-31(45-2)14-6-27/h3-25H,1-2H3,(H,41,42,43)
InChIKeyOUFFIZXGAYAANM-UHFFFAOYSA-N
XLogP8.70
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 58599603
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]-5-[4-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 129155438
potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate
CID 158047655
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014
2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
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
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 58854797
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 59135518

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58185878) is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(OC)cc6)cc5)c(S(=O)(=O)O)c4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is OUFFIZXGAYAANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O9S2/c1-44-30-11-3-26(4-12-30)28-7-15-32(16-8-28)46-33-19-21-35(22-20-33)48(39,40)36-23-24-37(38(25-36)49(41,42)43)47-34-17-9-29(10-18-34)27-5-13-31(45-2)14-6-27/h3-25H,1-2H3,(H,41,42,43).
What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid?
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 694.78 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58185878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).