2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid

C39H28O9S — CID 59936047

IUPAC2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1C(=O)Oc1ccc(S(=O)Oc2ccc(Oc3ccc(-c4ccccc4)cc3COO)cc2)cc1
InChIInChI=1S/C39H28O9S/c40-38(41)36-24-29(27-9-5-2-6-10-27)11-21-35(36)39(42)47-32-17-19-34(20-18-32)49(44)48-33-15-13-31(14-16-33)46-37-22-12-28(23-30(37)25-45-43)26-7-3-1-4-8-26/h1-24,43H,25H2,(H,40,41)
InChIKeyIXCJRCXASMEUHP-UHFFFAOYSA-N
MW672.71 g/mol
LogP8.82
Rot. Bonds12

About 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid

2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid (PubChem CID 59936047) has the molecular formula C39H28O9S and a molecular weight of 672.71 g/mol. Its IUPAC name is 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
PubChem CID59936047
Molecular FormulaC39H28O9S
Molecular Weight672.71 g/mol
Exact Mass672.15
IUPAC Name2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1C(=O)Oc1ccc(S(=O)Oc2ccc(Oc3ccc(-c4ccccc4)cc3COO)cc2)cc1
InChIInChI=1S/C39H28O9S/c40-38(41)36-24-29(27-9-5-2-6-10-27)11-21-35(36)39(42)47-32-17-19-34(20-18-32)49(44)48-33-15-13-31(14-16-33)46-37-22-12-28(23-30(37)25-45-43)26-7-3-1-4-8-26/h1-24,43H,25H2,(H,40,41)
InChIKeyIXCJRCXASMEUHP-UHFFFAOYSA-N
XLogP8.82
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
CID 161421951
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
CID 59935848
5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
CID 91511987
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
CID 59936039
2-phenoxy-4-phenylbenzoic acid
CID 139966972
[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate
CID 20721751
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
CID 59935705
(4-hydroxyphenyl) 2-(4-hydroxyphenoxy)benzoate
CID 57464622
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid?
The IUPAC name of 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid (CID 59936047) is 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid.
What is the SMILES notation for 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid?
The canonical SMILES for 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid is O=C(O)c1cc(-c2ccccc2)ccc1C(=O)Oc1ccc(S(=O)Oc2ccc(Oc3ccc(-c4ccccc4)cc3COO)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid?
The InChIKey is IXCJRCXASMEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28O9S/c40-38(41)36-24-29(27-9-5-2-6-10-27)11-21-35(36)39(42)47-32-17-19-34(20-18-32)49(44)48-33-15-13-31(14-16-33)46-37-22-12-28(23-30(37)25-45-43)26-7-3-1-4-8-26/h1-24,43H,25H2,(H,40,41).
What are the key properties of 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid?
2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid has a molecular weight of 672.71 g/mol, XLogP of 8.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid is sourced from PubChem (CID 59936047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).