2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid

C16H9Cl2N3O4S — CID 168544216

IUPAC2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=CNc1cc(Cl)c(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2N3O4S/c17-11-1-3-12(4-2-11)25-15-6-16(26(22,23)24)13(18)5-14(15)21-9-10(7-19)8-20/h1-6,9,21H,(H,22,23,24)
InChIKeyZYNCIZYXYVHDTP-UHFFFAOYSA-N
MW410.24 g/mol
LogP4.38
Rot. Bonds5

About 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid

2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid (PubChem CID 168544216) has the molecular formula C16H9Cl2N3O4S and a molecular weight of 410.24 g/mol. Its IUPAC name is 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
PubChem CID168544216
Molecular FormulaC16H9Cl2N3O4S
Molecular Weight410.24 g/mol
Exact Mass408.97
IUPAC Name2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=CNc1cc(Cl)c(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2N3O4S/c17-11-1-3-12(4-2-11)25-15-6-16(26(22,23)24)13(18)5-14(15)21-9-10(7-19)8-20/h1-6,9,21H,(H,22,23,24)
InChIKeyZYNCIZYXYVHDTP-UHFFFAOYSA-N
XLogP4.38
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 169372336
4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid
CID 169336953
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
CID 168543610
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169
2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542419
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
CID 168545096

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The IUPAC name of 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid (CID 168544216) is 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The canonical SMILES for 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid is N#CC(C#N)=CNc1cc(Cl)c(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The InChIKey is ZYNCIZYXYVHDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O4S/c17-11-1-3-12(4-2-11)25-15-6-16(26(22,23)24)13(18)5-14(15)21-9-10(7-19)8-20/h1-6,9,21H,(H,22,23,24).
What are the key properties of 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid?
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid has a molecular weight of 410.24 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid is sourced from PubChem (CID 168544216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).