[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate

C16H7Cl3N2O3S — CID 22899706

IUPAC[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
SMILESN#CC(C#N)=Cc1cccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H7Cl3N2O3S/c17-13-6-15(19)16(7-14(13)18)25(22,23)24-12-3-1-2-10(5-12)4-11(8-20)9-21/h1-7H
InChIKeyRLZAAWKPRWUDPN-UHFFFAOYSA-N
MW413.67 g/mol
LogP4.85
Rot. Bonds4

About [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate

[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate (PubChem CID 22899706) has the molecular formula C16H7Cl3N2O3S and a molecular weight of 413.67 g/mol. Its IUPAC name is [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate.

Molecular Properties

Compound Name[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
PubChem CID22899706
Molecular FormulaC16H7Cl3N2O3S
Molecular Weight413.67 g/mol
Exact Mass411.92
IUPAC Name[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
SMILESN#CC(C#N)=Cc1cccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H7Cl3N2O3S/c17-13-6-15(19)16(7-14(13)18)25(22,23)24-12-3-1-2-10(5-12)4-11(8-20)9-21/h1-7H
InChIKeyRLZAAWKPRWUDPN-UHFFFAOYSA-N
XLogP4.85
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
CID 88588582
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 50871381
2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile
CID 155550011
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
CID 155564552
2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
CID 155552183
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate
CID 22899732
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate?
The IUPAC name of [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate (CID 22899706) is [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate.
What is the SMILES notation for [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate?
The canonical SMILES for [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate is N#CC(C#N)=Cc1cccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate?
The InChIKey is RLZAAWKPRWUDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl3N2O3S/c17-13-6-15(19)16(7-14(13)18)25(22,23)24-12-3-1-2-10(5-12)4-11(8-20)9-21/h1-7H.
What are the key properties of [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate?
[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate has a molecular weight of 413.67 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate is sourced from PubChem (CID 22899706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).