[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate

C22H17NO5S — CID 1336452

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17NO5S/c1-15-6-8-16(9-7-15)20(24)14-28-22(25)19-4-2-3-5-21(19)29-18-12-10-17(11-13-18)23(26)27/h2-13H,14H2,1H3
InChIKeyZFADKOQPBWLLEU-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.09
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 1336452) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID1336452
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17NO5S/c1-15-6-8-16(9-7-15)20(24)14-28-22(25)19-4-2-3-5-21(19)29-18-12-10-17(11-13-18)23(26)27/h2-13H,14H2,1H3
InChIKeyZFADKOQPBWLLEU-UHFFFAOYSA-N
XLogP5.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate (CID 1336452) is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is ZFADKOQPBWLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-15-6-8-16(9-7-15)20(24)14-28-22(25)19-4-2-3-5-21(19)29-18-12-10-17(11-13-18)23(26)27/h2-13H,14H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 407.45 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 1336452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).