[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate

C21H13ClN2O7S — CID 4100217

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O7S/c22-17-10-5-13(11-18(17)24(29)30)19(25)12-31-21(26)16-3-1-2-4-20(16)32-15-8-6-14(7-9-15)23(27)28/h1-11H,12H2
InChIKeyYZPRQCMEEYNHAZ-UHFFFAOYSA-N
MW472.86 g/mol
LogP5.35
Rot. Bonds8

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 4100217) has the molecular formula C21H13ClN2O7S and a molecular weight of 472.86 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID4100217
Molecular FormulaC21H13ClN2O7S
Molecular Weight472.86 g/mol
Exact Mass472.01
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O7S/c22-17-10-5-13(11-18(17)24(29)30)19(25)12-31-21(26)16-3-1-2-4-20(16)32-15-8-6-14(7-9-15)23(27)28/h1-11H,12H2
InChIKeyYZPRQCMEEYNHAZ-UHFFFAOYSA-N
XLogP5.35
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 55.35
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

(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
CID 126188006
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate (CID 4100217) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is YZPRQCMEEYNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O7S/c22-17-10-5-13(11-18(17)24(29)30)19(25)12-31-21(26)16-3-1-2-4-20(16)32-15-8-6-14(7-9-15)23(27)28/h1-11H,12H2.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 472.86 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 4100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).