3,6-diamino-2,4-dihydroxybenzenesulfonic acid

C6H8N2O5S — CID 170458398

IUPAC3,6-diamino-2,4-dihydroxybenzenesulfonic acid
SMILESNc1cc(O)c(N)c(O)c1S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S/c7-2-1-3(9)4(8)5(10)6(2)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13)
InChIKeyBKZYMVOKICDTGB-UHFFFAOYSA-N
MW220.21 g/mol
LogP-0.49
Rot. Bonds1

About 3,6-diamino-2,4-dihydroxybenzenesulfonic acid

3,6-diamino-2,4-dihydroxybenzenesulfonic acid (PubChem CID 170458398) has the molecular formula C6H8N2O5S and a molecular weight of 220.21 g/mol. Its IUPAC name is 3,6-diamino-2,4-dihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3,6-diamino-2,4-dihydroxybenzenesulfonic acid
PubChem CID170458398
Molecular FormulaC6H8N2O5S
Molecular Weight220.21 g/mol
Exact Mass220.02
IUPAC Name3,6-diamino-2,4-dihydroxybenzenesulfonic acid
SMILESNc1cc(O)c(N)c(O)c1S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S/c7-2-1-3(9)4(8)5(10)6(2)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13)
InChIKeyBKZYMVOKICDTGB-UHFFFAOYSA-N
XLogP-0.49
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646
2-amino-5-bromo-3-hydroxybenzenesulfonic acid
CID 71375241
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
CID 175412507
trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
CID 173394878
2-amino-3-hydroxynaphthalene-1,7-disulfonic acid
CID 57310744
2,5-diaminobenzene-1,4-diol;dihydrobromide
CID 70601230
2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol
CID 22184164
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
CID 173394881
CID 173394881

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2,4-dihydroxybenzenesulfonic acid?
The IUPAC name of 3,6-diamino-2,4-dihydroxybenzenesulfonic acid (CID 170458398) is 3,6-diamino-2,4-dihydroxybenzenesulfonic acid.
What is the SMILES notation for 3,6-diamino-2,4-dihydroxybenzenesulfonic acid?
The canonical SMILES for 3,6-diamino-2,4-dihydroxybenzenesulfonic acid is Nc1cc(O)c(N)c(O)c1S(=O)(=O)O.
What is the InChIKey of 3,6-diamino-2,4-dihydroxybenzenesulfonic acid?
The InChIKey is BKZYMVOKICDTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S/c7-2-1-3(9)4(8)5(10)6(2)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13).
What are the key properties of 3,6-diamino-2,4-dihydroxybenzenesulfonic acid?
3,6-diamino-2,4-dihydroxybenzenesulfonic acid has a molecular weight of 220.21 g/mol, XLogP of -0.49, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2,4-dihydroxybenzenesulfonic acid is sourced from PubChem (CID 170458398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).