methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

C17H12N2O7S — CID 19203835

IUPACmethyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12N2O7S/c1-25-17(20)13(11-18)8-12-4-2-6-15(9-12)26-27(23,24)16-7-3-5-14(10-16)19(21)22/h2-10H,1H3/b13-8+
InChIKeyXHYVCDPHLLSUGH-MDWZMJQESA-N
MW388.36 g/mol
LogP2.44
Rot. Bonds6

About methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (PubChem CID 19203835) has the molecular formula C17H12N2O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
PubChem CID19203835
Molecular FormulaC17H12N2O7S
Molecular Weight388.36 g/mol
Exact Mass388.04
IUPAC Namemethyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12N2O7S/c1-25-17(20)13(11-18)8-12-4-2-6-15(9-12)26-27(23,24)16-7-3-5-14(10-16)19(21)22/h2-10H,1H3/b13-8+
InChIKeyXHYVCDPHLLSUGH-MDWZMJQESA-N
XLogP2.44
TPSA136.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076395
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (CID 19203835) is methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The InChIKey is XHYVCDPHLLSUGH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N2O7S/c1-25-17(20)13(11-18)8-12-4-2-6-15(9-12)26-27(23,24)16-7-3-5-14(10-16)19(21)22/h2-10H,1H3/b13-8+.
What are the key properties of methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate has a molecular weight of 388.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is sourced from PubChem (CID 19203835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).