2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid

C30H26O8S — CID 59936196

IUPAC2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
SMILESCc1ccc(COO)c(COOc2ccc(Sc3ccc(OC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H26O8S/c1-19-3-5-21(17-35-34)22(15-19)18-36-38-24-8-12-26(13-9-24)39-25-10-6-23(7-11-25)37-30(33)28-16-20(2)4-14-27(28)29(31)32/h3-16,34H,17-18H2,1-2H3,(H,31,32)
InChIKeyUTFJCVSHIIYZIA-UHFFFAOYSA-N
MW546.60 g/mol
LogP6.87
Rot. Bonds11

About 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid

2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid (PubChem CID 59936196) has the molecular formula C30H26O8S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
PubChem CID59936196
Molecular FormulaC30H26O8S
Molecular Weight546.60 g/mol
Exact Mass546.13
IUPAC Name2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
SMILESCc1ccc(COO)c(COOc2ccc(Sc3ccc(OC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H26O8S/c1-19-3-5-21(17-35-34)22(15-19)18-36-38-24-8-12-26(13-9-24)39-25-10-6-23(7-11-25)37-30(33)28-16-20(2)4-14-27(28)29(31)32/h3-16,34H,17-18H2,1-2H3,(H,31,32)
InChIKeyUTFJCVSHIIYZIA-UHFFFAOYSA-N
XLogP6.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.87
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

2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
CID 59935715
2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
CID 59935848
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
CID 59935705
1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
CID 144733132
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
CID 91137115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid?
The IUPAC name of 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid (CID 59936196) is 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid?
The canonical SMILES for 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid is Cc1ccc(COO)c(COOc2ccc(Sc3ccc(OC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid?
The InChIKey is UTFJCVSHIIYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8S/c1-19-3-5-21(17-35-34)22(15-19)18-36-38-24-8-12-26(13-9-24)39-25-10-6-23(7-11-25)37-30(33)28-16-20(2)4-14-27(28)29(31)32/h3-16,34H,17-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid?
2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid has a molecular weight of 546.60 g/mol, XLogP of 6.87, 11 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)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid is sourced from PubChem (CID 59936196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).