3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid

C6H8N2O4S2 — CID 59668424

IUPAC3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(N)c1SO
InChIInChI=1S/C6H8N2O4S2/c7-4-1-3(14(10,11)12)2-5(8)6(4)13-9/h1-2,9H,7-8H2,(H,10,11,12)
InChIKeyUZYHBTIPQPWLCW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.66
Rot. Bonds2

About 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid

3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid (PubChem CID 59668424) has the molecular formula C6H8N2O4S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
PubChem CID59668424
Molecular FormulaC6H8N2O4S2
Molecular Weight236.27 g/mol
Exact Mass235.99
IUPAC Name3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(N)c1SO
InChIInChI=1S/C6H8N2O4S2/c7-4-1-3(14(10,11)12)2-5(8)6(4)13-9/h1-2,9H,7-8H2,(H,10,11,12)
InChIKeyUZYHBTIPQPWLCW-UHFFFAOYSA-N
XLogP0.66
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 159296954
CID 159296954
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
CID 131877005
CID 131877005
4-amino-3,5-diiodobenzenesulfonic acid
CID 46707047
sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
CID 23379971
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
dipotassium;3-amino-2-oxido-5-sulfobenzoate
CID 101305673
disodium;2-amino-6-oxido-4-sulfobenzoate
CID 101305670

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid?
The IUPAC name of 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid (CID 59668424) is 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid.
What is the SMILES notation for 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid?
The canonical SMILES for 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid is Nc1cc(S(=O)(=O)O)cc(N)c1SO.
What is the InChIKey of 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid?
The InChIKey is UZYHBTIPQPWLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S2/c7-4-1-3(14(10,11)12)2-5(8)6(4)13-9/h1-2,9H,7-8H2,(H,10,11,12).
What are the key properties of 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid?
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid has a molecular weight of 236.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid is sourced from PubChem (CID 59668424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).