phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C21H15NO5S — CID 18081217

IUPACphenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO5S/c1-28-19-12-11-14(13-18(19)22(25)26)20(23)16-9-5-6-10-17(16)21(24)27-15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyJGDDEVDXJGWXTA-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.77
Rot. Bonds6

About phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 18081217) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Namephenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID18081217
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Namephenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO5S/c1-28-19-12-11-14(13-18(19)22(25)26)20(23)16-9-5-6-10-17(16)21(24)27-15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyJGDDEVDXJGWXTA-UHFFFAOYSA-N
XLogP4.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.77
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 18081217) is phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is JGDDEVDXJGWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-28-19-12-11-14(13-18(19)22(25)26)20(23)16-9-5-6-10-17(16)21(24)27-15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 393.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 18081217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).