(2,4-dinitrophenyl)sulfanyl benzoate

C13H8N2O6S — CID 154123636

IUPAC(2,4-dinitrophenyl)sulfanyl benzoate
SMILESO=C(OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H8N2O6S/c16-13(9-4-2-1-3-5-9)21-22-12-7-6-10(14(17)18)8-11(12)15(19)20/h1-8H
InChIKeyHNCTWQDKPCFKDI-UHFFFAOYSA-N
MW320.28 g/mol
LogP3.37
Rot. Bonds5

About (2,4-dinitrophenyl)sulfanyl benzoate

(2,4-dinitrophenyl)sulfanyl benzoate (PubChem CID 154123636) has the molecular formula C13H8N2O6S and a molecular weight of 320.28 g/mol. Its IUPAC name is (2,4-dinitrophenyl)sulfanyl benzoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl)sulfanyl benzoate
PubChem CID154123636
Molecular FormulaC13H8N2O6S
Molecular Weight320.28 g/mol
Exact Mass320.01
IUPAC Name(2,4-dinitrophenyl)sulfanyl benzoate
SMILESO=C(OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H8N2O6S/c16-13(9-4-2-1-3-5-9)21-22-12-7-6-10(14(17)18)8-11(12)15(19)20/h1-8H
InChIKeyHNCTWQDKPCFKDI-UHFFFAOYSA-N
XLogP3.37
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzoyl 2,5-dinitrobenzoate
CID 134916365
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
CID 13356213
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
CID 5259918
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)sulfanyl benzoate?
The IUPAC name of (2,4-dinitrophenyl)sulfanyl benzoate (CID 154123636) is (2,4-dinitrophenyl)sulfanyl benzoate.
What is the SMILES notation for (2,4-dinitrophenyl)sulfanyl benzoate?
The canonical SMILES for (2,4-dinitrophenyl)sulfanyl benzoate is O=C(OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2,4-dinitrophenyl)sulfanyl benzoate?
The InChIKey is HNCTWQDKPCFKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6S/c16-13(9-4-2-1-3-5-9)21-22-12-7-6-10(14(17)18)8-11(12)15(19)20/h1-8H.
What are the key properties of (2,4-dinitrophenyl)sulfanyl benzoate?
(2,4-dinitrophenyl)sulfanyl benzoate has a molecular weight of 320.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)sulfanyl benzoate is sourced from PubChem (CID 154123636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).