methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate

C17H14N2O7S2 — CID 132582293

IUPACmethyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)C(Sc1ccc([N+](=O)[O-])cc1)(Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C17H14N2O7S2/c1-11(20)17(16(21)26-2,27-14-7-3-12(4-8-14)18(22)23)28-15-9-5-13(6-10-15)19(24)25/h3-10H,1-2H3
InChIKeyROUYIGMWNPJALM-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.85
Rot. Bonds8

About methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate

methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate (PubChem CID 132582293) has the molecular formula C17H14N2O7S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
PubChem CID132582293
Molecular FormulaC17H14N2O7S2
Molecular Weight422.44 g/mol
Exact Mass422.02
IUPAC Namemethyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)C(Sc1ccc([N+](=O)[O-])cc1)(Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C17H14N2O7S2/c1-11(20)17(16(21)26-2,27-14-7-3-12(4-8-14)18(22)23)28-15-9-5-13(6-10-15)19(24)25/h3-10H,1-2H3
InChIKeyROUYIGMWNPJALM-UHFFFAOYSA-N
XLogP3.85
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
1-nitro-4-prop-1-en-2-ylsulfanylbenzene
CID 57106376
methyl 2-nitro-2-phenylsulfanylpropanoate
CID 102232741
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 7405872

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate (CID 132582293) is methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate is COC(=O)C(Sc1ccc([N+](=O)[O-])cc1)(Sc1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate?
The InChIKey is ROUYIGMWNPJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7S2/c1-11(20)17(16(21)26-2,27-14-7-3-12(4-8-14)18(22)23)28-15-9-5-13(6-10-15)19(24)25/h3-10H,1-2H3.
What are the key properties of methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate?
methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate has a molecular weight of 422.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 132582293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).