2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid

C29H23NO12S — CID 59935889

IUPAC2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
SMILESCc1ccc(C(=O)Oc2ccc(S(=O)Oc3ccc(OOCc4ccc([N+](=O)[O-])cc4COO)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C29H23NO12S/c1-18-2-13-26(27(14-18)28(31)32)29(33)40-22-9-11-25(12-10-22)43(37)42-24-7-5-23(6-8-24)41-39-17-19-3-4-21(30(34)35)15-20(19)16-38-36/h2-15,36H,16-17H2,1H3,(H,31,32)
InChIKeyWVOJDBOXTKXNRU-UHFFFAOYSA-N
MW609.57 g/mol
LogP5.42
Rot. Bonds13

About 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid

2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid (PubChem CID 59935889) has the molecular formula C29H23NO12S and a molecular weight of 609.57 g/mol. Its IUPAC name is 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
PubChem CID59935889
Molecular FormulaC29H23NO12S
Molecular Weight609.57 g/mol
Exact Mass609.09
IUPAC Name2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
SMILESCc1ccc(C(=O)Oc2ccc(S(=O)Oc3ccc(OOCc4ccc([N+](=O)[O-])cc4COO)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C29H23NO12S/c1-18-2-13-26(27(14-18)28(31)32)29(33)40-22-9-11-25(12-10-22)43(37)42-24-7-5-23(6-8-24)41-39-17-19-3-4-21(30(34)35)15-20(19)16-38-36/h2-15,36H,16-17H2,1H3,(H,31,32)
InChIKeyWVOJDBOXTKXNRU-UHFFFAOYSA-N
XLogP5.42
TPSA180.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
CID 59936196
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
CID 59936047
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
CID 59936103
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid?
The IUPAC name of 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid (CID 59935889) is 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid.
What is the SMILES notation for 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid?
The canonical SMILES for 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid is Cc1ccc(C(=O)Oc2ccc(S(=O)Oc3ccc(OOCc4ccc([N+](=O)[O-])cc4COO)cc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid?
The InChIKey is WVOJDBOXTKXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO12S/c1-18-2-13-26(27(14-18)28(31)32)29(33)40-22-9-11-25(12-10-22)43(37)42-24-7-5-23(6-8-24)41-39-17-19-3-4-21(30(34)35)15-20(19)16-38-36/h2-15,36H,16-17H2,1H3,(H,31,32).
What are the key properties of 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid?
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid has a molecular weight of 609.57 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid is sourced from PubChem (CID 59935889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).