[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate

C17H10Cl2N2O3S — CID 88588582

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C17H10Cl2N2O3S/c1-11-6-15(18)16(19)8-17(11)25(22,23)24-14-4-2-12(3-5-14)7-13(9-20)10-21/h2-8H,1H3
InChIKeyOBNISXKYIIBLJE-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.50
Rot. Bonds4

About [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate

[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate (PubChem CID 88588582) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
PubChem CID88588582
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C17H10Cl2N2O3S/c1-11-6-15(18)16(19)8-17(11)25(22,23)24-14-4-2-12(3-5-14)7-13(9-20)10-21/h2-8H,1H3
InChIKeyOBNISXKYIIBLJE-UHFFFAOYSA-N
XLogP4.50
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
CID 22899706
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3789641
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19217544
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate (CID 88588582) is [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate is Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate?
The InChIKey is OBNISXKYIIBLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c1-11-6-15(18)16(19)8-17(11)25(22,23)24-14-4-2-12(3-5-14)7-13(9-20)10-21/h2-8H,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate?
[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate has a molecular weight of 393.25 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate is sourced from PubChem (CID 88588582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).