(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H16Cl3N3O3S — CID 23240302

IUPAC(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C20H16Cl3N3O3S/c1-26(2)16-7-3-14(4-8-16)24-25-15-5-9-17(10-6-15)30(27,28)29-20-18(22)11-13(21)12-19(20)23/h3-12H,1-2H3/b25-24+
InChIKeyMBKQCRYUYNLDTD-OCOZRVBESA-N
MW484.79 g/mol
LogP6.90
Rot. Bonds6

About (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 23240302) has the molecular formula C20H16Cl3N3O3S and a molecular weight of 484.79 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID23240302
Molecular FormulaC20H16Cl3N3O3S
Molecular Weight484.79 g/mol
Exact Mass483.00
IUPAC Name(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C20H16Cl3N3O3S/c1-26(2)16-7-3-14(4-8-16)24-25-15-5-9-17(10-6-15)30(27,28)29-20-18(22)11-13(21)12-19(20)23/h3-12H,1-2H3/b25-24+
InChIKeyMBKQCRYUYNLDTD-OCOZRVBESA-N
XLogP6.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 56.90
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-, 2,3,4,5,6-pentachlorophenyl ester
CID 23240303
Benzenesulfonic acid, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-, 2,4-dichlorophenyl ester
CID 165365353
Sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
Phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736148

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 23240302) is (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is MBKQCRYUYNLDTD-OCOZRVBESA-N. The full InChI is InChI=1S/C20H16Cl3N3O3S/c1-26(2)16-7-3-14(4-8-16)24-25-15-5-9-17(10-6-15)30(27,28)29-20-18(22)11-13(21)12-19(20)23/h3-12H,1-2H3/b25-24+.
What are the key properties of (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
(2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 484.79 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23240302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).