2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid

C12H14N2O6S2 — CID 59059894

IUPAC2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
SMILESNc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1S(O)(O)O
InChIInChI=1S/C12H14N2O6S2/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20/h1-6,15-17H,13-14H2,(H,18,19,20)
InChIKeyCVLRNZBVEIMGNE-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.35
Rot. Bonds3

About 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid

2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid (PubChem CID 59059894) has the molecular formula C12H14N2O6S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
PubChem CID59059894
Molecular FormulaC12H14N2O6S2
Molecular Weight346.39 g/mol
Exact Mass346.03
IUPAC Name2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
SMILESNc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1S(O)(O)O
InChIInChI=1S/C12H14N2O6S2/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20/h1-6,15-17H,13-14H2,(H,18,19,20)
InChIKeyCVLRNZBVEIMGNE-UHFFFAOYSA-N
XLogP2.35
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
2-amino-5-iodobenzenesulfonic acid
CID 11087848
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
CID 172759722
CID 172759722
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
CID 141467983
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 87764572

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid?
The IUPAC name of 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid (CID 59059894) is 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid is Nc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1S(O)(O)O.
What is the InChIKey of 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid?
The InChIKey is CVLRNZBVEIMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S2/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20/h1-6,15-17H,13-14H2,(H,18,19,20).
What are the key properties of 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid?
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid has a molecular weight of 346.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 59059894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).