(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H14Cl5N3O3S — CID 23240303

IUPAC(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C20H14Cl5N3O3S/c1-28(2)13-7-3-11(4-8-13)26-27-12-5-9-14(10-6-12)32(29,30)31-20-18(24)16(22)15(21)17(23)19(20)25/h3-10H,1-2H3/b27-26+
InChIKeyMCKIULSJGGDHFZ-CYYJNZCTSA-N
MW553.68 g/mol
LogP8.20
Rot. Bonds6

About (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 23240303) has the molecular formula C20H14Cl5N3O3S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID23240303
Molecular FormulaC20H14Cl5N3O3S
Molecular Weight553.68 g/mol
Exact Mass550.92
IUPAC Name(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C20H14Cl5N3O3S/c1-28(2)13-7-3-11(4-8-13)26-27-12-5-9-14(10-6-12)32(29,30)31-20-18(24)16(22)15(21)17(23)19(20)25/h3-10H,1-2H3/b27-26+
InChIKeyMCKIULSJGGDHFZ-CYYJNZCTSA-N
XLogP8.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 23240303) is (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is MCKIULSJGGDHFZ-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H14Cl5N3O3S/c1-28(2)13-7-3-11(4-8-13)26-27-12-5-9-14(10-6-12)32(29,30)31-20-18(24)16(22)15(21)17(23)19(20)25/h3-10H,1-2H3/b27-26+.
What are the key properties of (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
(2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 553.68 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).