5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid

C41H32O9S — CID 59936039

IUPAC5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1C(=O)Oc1cccc(S(=O)(=O)c2cccc(Oc3ccc(Cc4ccccc4)cc3COO)c2)c1
InChIInChI=1S/C41H32O9S/c42-40(43)38-24-31(22-29-11-5-2-6-12-29)17-19-37(38)41(44)50-34-14-8-16-36(26-34)51(46,47)35-15-7-13-33(25-35)49-39-20-18-30(23-32(39)27-48-45)21-28-9-3-1-4-10-28/h1-20,23-26,45H,21-22,27H2,(H,42,43)
InChIKeyLJTHCOAHYLJSIO-UHFFFAOYSA-N
MW700.77 g/mol
LogP8.40
Rot. Bonds13

About 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid

5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid (PubChem CID 59936039) has the molecular formula C41H32O9S and a molecular weight of 700.77 g/mol. Its IUPAC name is 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
PubChem CID59936039
Molecular FormulaC41H32O9S
Molecular Weight700.77 g/mol
Exact Mass700.18
IUPAC Name5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1C(=O)Oc1cccc(S(=O)(=O)c2cccc(Oc3ccc(Cc4ccccc4)cc3COO)c2)c1
InChIInChI=1S/C41H32O9S/c42-40(43)38-24-31(22-29-11-5-2-6-12-29)17-19-37(38)41(44)50-34-14-8-16-36(26-34)51(46,47)35-15-7-13-33(25-35)49-39-20-18-30(23-32(39)27-48-45)21-28-9-3-1-4-10-28/h1-20,23-26,45H,21-22,27H2,(H,42,43)
InChIKeyLJTHCOAHYLJSIO-UHFFFAOYSA-N
XLogP8.40
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 58.40
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

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-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
CID 59936047
formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
CID 59935705
formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
CID 161421951
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685
benzyl 2,4-dibenzylbenzoate
CID 22352888
4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
CID 43807122
3-benzoyloxybenzenesulfonic acid
CID 14014369
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid?
The IUPAC name of 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid (CID 59936039) is 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid.
What is the SMILES notation for 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid?
The canonical SMILES for 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid is O=C(O)c1cc(Cc2ccccc2)ccc1C(=O)Oc1cccc(S(=O)(=O)c2cccc(Oc3ccc(Cc4ccccc4)cc3COO)c2)c1.
What is the InChIKey of 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid?
The InChIKey is LJTHCOAHYLJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O9S/c42-40(43)38-24-31(22-29-11-5-2-6-12-29)17-19-37(38)41(44)50-34-14-8-16-36(26-34)51(46,47)35-15-7-13-33(25-35)49-39-20-18-30(23-32(39)27-48-45)21-28-9-3-1-4-10-28/h1-20,23-26,45H,21-22,27H2,(H,42,43).
What are the key properties of 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid?
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid has a molecular weight of 700.77 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid is sourced from PubChem (CID 59936039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).