2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid

C6H8N2O6S2 — CID 59847377

IUPAC2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESNc1cc(SOOO)c(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H8N2O6S2/c7-3-1-4(15-14-13-9)6(8)5(2-3)16(10,11)12/h1-2,9H,7-8H2,(H,10,11,12)
InChIKeyAOKDWVXXOVFIEM-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.53
Rot. Bonds4

About 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid

2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59847377) has the molecular formula C6H8N2O6S2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID59847377
Molecular FormulaC6H8N2O6S2
Molecular Weight268.27 g/mol
Exact Mass267.98
IUPAC Name2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESNc1cc(SOOO)c(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H8N2O6S2/c7-3-1-4(15-14-13-9)6(8)5(2-3)16(10,11)12/h1-2,9H,7-8H2,(H,10,11,12)
InChIKeyAOKDWVXXOVFIEM-UHFFFAOYSA-N
XLogP0.53
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59847377) is 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid is Nc1cc(SOOO)c(N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is AOKDWVXXOVFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O6S2/c7-3-1-4(15-14-13-9)6(8)5(2-3)16(10,11)12/h1-2,9H,7-8H2,(H,10,11,12).
What are the key properties of 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid?
2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 268.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59847377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).