methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate

C16H13NO6S — CID 9036162

IUPACmethyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-23-16(18)13-4-2-12(3-5-13)10-11-24(21,22)15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b11-10+
InChIKeyHNOOACDOVVXIOP-ZHACJKMWSA-N
MW347.35 g/mol
LogP2.83
Rot. Bonds5

About methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate

methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate (PubChem CID 9036162) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate
PubChem CID9036162
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Namemethyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-23-16(18)13-4-2-12(3-5-13)10-11-24(21,22)15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b11-10+
InChIKeyHNOOACDOVVXIOP-ZHACJKMWSA-N
XLogP2.83
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.83
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'}

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Related Compounds

Methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
CID 721284
4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
Methyl 2-(chlorosulfonyl)-5-nitrobenzoate
CID 59285013
Methyl 2-(methylsulfanyl)-5-nitrobenzoate
CID 7164673
Methyl 2-{[(4-methylphenyl)sulfonyl]methyl}-3-nitrobenzenecarboxylate
CID 1473502
Methyl 4-methanesulfonyl-3-nitrobenzoate
CID 7638374
4-[(4-Methylphenyl)sulfonyl]-2-butyn-1-yl 4-nitrobenzoate
CID 2244013
Methyl 3-methanesulfonyl-5-nitrobenzoate
CID 43449009
Methyl 4-(4-aminophenyl)sulfonylbenzoate
CID 486075
Methyl 4-[2-fluoro-1-[methylsulfonyl-(2-nitrophenyl)sulfonylamino]ethyl]benzoate
CID 168166177
(E)-Methyl 4-(4-nitrostyryl)benzoate
CID 10636688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate (CID 9036162) is methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate is COC(=O)c1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate?
The InChIKey is HNOOACDOVVXIOP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-23-16(18)13-4-2-12(3-5-13)10-11-24(21,22)15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b11-10+.
What are the key properties of methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate?
methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate has a molecular weight of 347.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate is sourced from PubChem (CID 9036162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).