[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate

C26H13ClN4O8S — CID 132603874

IUPAC[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C26H13ClN4O8S/c27-22-11-16(5-8-19-13-21(17(14-28)15-29)20-3-1-2-4-24(20)38-19)6-9-25(22)39-40(36,37)26-10-7-18(30(32)33)12-23(26)31(34)35/h1-13H/b8-5+
InChIKeyVRXGUKNPKIMHNZ-VMPITWQZSA-N
MW576.93 g/mol
LogP5.71
Rot. Bonds7

About [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate

[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate (PubChem CID 132603874) has the molecular formula C26H13ClN4O8S and a molecular weight of 576.93 g/mol. Its IUPAC name is [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate
PubChem CID132603874
Molecular FormulaC26H13ClN4O8S
Molecular Weight576.93 g/mol
Exact Mass576.01
IUPAC Name[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C26H13ClN4O8S/c27-22-11-16(5-8-19-13-21(17(14-28)15-29)20-3-1-2-4-24(20)38-19)6-9-25(22)39-40(36,37)26-10-7-18(30(32)33)12-23(26)31(34)35/h1-13H/b8-5+
InChIKeyVRXGUKNPKIMHNZ-VMPITWQZSA-N
XLogP5.71
TPSA186.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide
CID 102360948

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate (CID 132603874) is [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate is N#CC(C#N)=C1C=C(/C=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)Oc2ccccc21.
What is the InChIKey of [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate?
The InChIKey is VRXGUKNPKIMHNZ-VMPITWQZSA-N. The full InChI is InChI=1S/C26H13ClN4O8S/c27-22-11-16(5-8-19-13-21(17(14-28)15-29)20-3-1-2-4-24(20)38-19)6-9-25(22)39-40(36,37)26-10-7-18(30(32)33)12-23(26)31(34)35/h1-13H/b8-5+.
What are the key properties of [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate?
[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate has a molecular weight of 576.93 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 132603874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).