[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate

C26H18N2O7S — CID 126182739

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18N2O7S/c29-26(24-3-1-2-4-25(24)36-23-15-9-20(10-16-23)28(32)33)34-17-18-5-11-21(12-6-18)35-22-13-7-19(8-14-22)27(30)31/h1-16H,17H2
InChIKeyODPSDXFQFRONMT-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.80
Rot. Bonds9

About [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate

[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 126182739) has the molecular formula C26H18N2O7S and a molecular weight of 502.50 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID126182739
Molecular FormulaC26H18N2O7S
Molecular Weight502.50 g/mol
Exact Mass502.08
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18N2O7S/c29-26(24-3-1-2-4-25(24)36-23-15-9-20(10-16-23)28(32)33)34-17-18-5-11-21(12-6-18)35-22-13-7-19(8-14-22)27(30)31/h1-16H,17H2
InChIKeyODPSDXFQFRONMT-UHFFFAOYSA-N
XLogP6.80
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
CID 126188006
[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
CID 163338585
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
CID 17369865
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate (CID 126182739) is [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate is O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is ODPSDXFQFRONMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O7S/c29-26(24-3-1-2-4-25(24)36-23-15-9-20(10-16-23)28(32)33)34-17-18-5-11-21(12-6-18)35-22-13-7-19(8-14-22)27(30)31/h1-16H,17H2.
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate?
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 502.50 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126182739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).