2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride

C18H22Cl2N4O6S — CID 175440287

IUPAC2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Nc1cc(N)c(O)cc1O.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C12H12N2O4S.C6H8N2O2.2ClH/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;7-3-1-4(8)6(10)2-5(3)9;;/h1-6,15-16H,13-14H2;1-2,9-10H,7-8H2;2*1H
InChIKeyAMDAQHLXFFXBQN-UHFFFAOYSA-N
MW493.37 g/mol
LogP2.20
Rot. Bonds2

About 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride

2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride (PubChem CID 175440287) has the molecular formula C18H22Cl2N4O6S and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride
PubChem CID175440287
Molecular FormulaC18H22Cl2N4O6S
Molecular Weight493.37 g/mol
Exact Mass492.06
IUPAC Name2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Nc1cc(N)c(O)cc1O.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C12H12N2O4S.C6H8N2O2.2ClH/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;7-3-1-4(8)6(10)2-5(3)9;;/h1-6,15-16H,13-14H2;1-2,9-10H,7-8H2;2*1H
InChIKeyAMDAQHLXFFXBQN-UHFFFAOYSA-N
XLogP2.20
TPSA219.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 52.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonic acid, 3,3'-[(4,6-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2)
CID 103073
3-[[2,4-Dihydroxy-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 103074
3-((3-((2,4-Dihydroxyphenyl)azo)-4-hydroxyphenyl)azo)benzenesulphonic acid
CID 3023413
CID 170853657
CID 170853657
Disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 170853658
2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;dihydrochloride
CID 19876218
2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride
CID 19908697
2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;dihydrochloride
CID 67854083
2,4-Diamino-6-(benzenesulfonyl)phenol
CID 70214011
5-amino-N-[5-amino-3-(benzenesulfonyl)-2-hydroxyphenyl]-2-hydroxybenzenesulfonamide
CID 134186094
2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrochloride
CID 139623421
2-[4-[[2,4-Dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 155647958

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride?
The IUPAC name of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride (CID 175440287) is 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride?
The canonical SMILES for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride is Cl.Cl.Nc1cc(N)c(O)cc1O.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O.
What is the InChIKey of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride?
The InChIKey is AMDAQHLXFFXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S.C6H8N2O2.2ClH/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;7-3-1-4(8)6(10)2-5(3)9;;/h1-6,15-16H,13-14H2;1-2,9-10H,7-8H2;2*1H.
What are the key properties of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride?
2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride has a molecular weight of 493.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;4,6-diaminobenzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 175440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).