methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate

C16H12N2O8S2 — CID 15006931

IUPACmethyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O8S2/c1-25-15(19)11-7-9(3-5-13(11)17(21)22)27-28-10-4-6-14(18(23)24)12(8-10)16(20)26-2/h3-8H,1-2H3
InChIKeyCJDMZGFNKPIFNQ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.88
Rot. Bonds7

About methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate

methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate (PubChem CID 15006931) has the molecular formula C16H12N2O8S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
PubChem CID15006931
Molecular FormulaC16H12N2O8S2
Molecular Weight424.41 g/mol
Exact Mass424.00
IUPAC Namemethyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O8S2/c1-25-15(19)11-7-9(3-5-13(11)17(21)22)27-28-10-4-6-14(18(23)24)12(8-10)16(20)26-2/h3-8H,1-2H3
InChIKeyCJDMZGFNKPIFNQ-UHFFFAOYSA-N
XLogP3.88
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
CID 54337480
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
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CID 31584988
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate (CID 15006931) is methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate is COC(=O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate?
The InChIKey is CJDMZGFNKPIFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S2/c1-25-15(19)11-7-9(3-5-13(11)17(21)22)27-28-10-4-6-14(18(23)24)12(8-10)16(20)26-2/h3-8H,1-2H3.
What are the key properties of methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate?
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate has a molecular weight of 424.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate is sourced from PubChem (CID 15006931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).