benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate

C26H18N2O6S — CID 126185615

IUPACbenzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O6S/c29-26(34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)21-13-7-8-14-23(21)35-24-16-15-20(27(30)31)17-22(24)28(32)33/h1-17,25H
InChIKeyQOQUOKYJESSQOU-UHFFFAOYSA-N
MW486.51 g/mol
LogP6.60
Rot. Bonds8

About benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate

benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate (PubChem CID 126185615) has the molecular formula C26H18N2O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namebenzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
PubChem CID126185615
Molecular FormulaC26H18N2O6S
Molecular Weight486.51 g/mol
Exact Mass486.09
IUPAC Namebenzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O6S/c29-26(34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)21-13-7-8-14-23(21)35-24-16-15-20(27(30)31)17-22(24)28(32)33/h1-17,25H
InChIKeyQOQUOKYJESSQOU-UHFFFAOYSA-N
XLogP6.60
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 56.60
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'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
4-(2,4-dinitrophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxamide
CID 15365079
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2530631
1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
CID 5218625
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The IUPAC name of benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate (CID 126185615) is benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate.
What is the SMILES notation for benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The canonical SMILES for benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate is O=C(OC(c1ccccc1)c1ccccc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The InChIKey is QOQUOKYJESSQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6S/c29-26(34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)21-13-7-8-14-23(21)35-24-16-15-20(27(30)31)17-22(24)28(32)33/h1-17,25H.
What are the key properties of benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate?
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate has a molecular weight of 486.51 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126185615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).