4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol

C12H9Cl3N4O7S3 — CID 143250852

IUPAC4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2nsnc12.Nc1cc(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C6H4Cl3NO.C6H5N3O6S3/c7-2-1-3(10)4(8)5(9)6(2)11;7-4-2(17(10,11)12)1-3(18(13,14)15)5-6(4)9-16-8-5/h1,11H,10H2;1H,7H2,(H,10,11,12)(H,13,14,15)
InChIKeyUDDDTWQMPOPAQE-UHFFFAOYSA-N
MW523.79 g/mol
LogP2.70
Rot. Bonds2

About 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol

4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol (PubChem CID 143250852) has the molecular formula C12H9Cl3N4O7S3 and a molecular weight of 523.79 g/mol. Its IUPAC name is 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol.

Molecular Properties

Compound Name4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol
PubChem CID143250852
Molecular FormulaC12H9Cl3N4O7S3
Molecular Weight523.79 g/mol
Exact Mass521.87
IUPAC Name4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2nsnc12.Nc1cc(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C6H4Cl3NO.C6H5N3O6S3/c7-2-1-3(10)4(8)5(9)6(2)11;7-4-2(17(10,11)12)1-3(18(13,14)15)5-6(4)9-16-8-5/h1,11H,10H2;1H,7H2,(H,10,11,12)(H,13,14,15)
InChIKeyUDDDTWQMPOPAQE-UHFFFAOYSA-N
XLogP2.70
TPSA206.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.79
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
CID 141308548
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
2-amino-5-bromo-3-hydroxybenzenesulfonic acid
CID 71375241
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
sodium 4-amino-5-chloro-2-sulfophenolate
CID 101305422
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
5-acetamido-2-amino-3-chlorobenzenesulfonic acid
CID 101429249
2-amino-4,5-dichlorobenzenesulfonyl chloride
CID 12637874
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol?
The IUPAC name of 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol (CID 143250852) is 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol.
What is the SMILES notation for 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol?
The canonical SMILES for 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol is Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2nsnc12.Nc1cc(Cl)c(O)c(Cl)c1Cl.
What is the InChIKey of 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol?
The InChIKey is UDDDTWQMPOPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3NO.C6H5N3O6S3/c7-2-1-3(10)4(8)5(9)6(2)11;7-4-2(17(10,11)12)1-3(18(13,14)15)5-6(4)9-16-8-5/h1,11H,10H2;1H,7H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol?
4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol has a molecular weight of 523.79 g/mol, XLogP of 2.70, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,1,3-benzothiadiazole-5,7-disulfonic acid;4-amino-2,3,6-trichlorophenol is sourced from PubChem (CID 143250852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).