3,5-diamino-2,6-dihydroxybenzenesulfonic acid

C6H8N2O5S — CID 141402646

IUPAC3,5-diamino-2,6-dihydroxybenzenesulfonic acid
SMILESNc1cc(N)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C6H8N2O5S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13)
InChIKeyPWBFIEJJSJFRNI-UHFFFAOYSA-N
MW220.21 g/mol
LogP-0.49
Rot. Bonds1

About 3,5-diamino-2,6-dihydroxybenzenesulfonic acid

3,5-diamino-2,6-dihydroxybenzenesulfonic acid (PubChem CID 141402646) has the molecular formula C6H8N2O5S and a molecular weight of 220.21 g/mol. Its IUPAC name is 3,5-diamino-2,6-dihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3,5-diamino-2,6-dihydroxybenzenesulfonic acid
PubChem CID141402646
Molecular FormulaC6H8N2O5S
Molecular Weight220.21 g/mol
Exact Mass220.02
IUPAC Name3,5-diamino-2,6-dihydroxybenzenesulfonic acid
SMILESNc1cc(N)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C6H8N2O5S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13)
InChIKeyPWBFIEJJSJFRNI-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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,6-diamino-2,4-dihydroxybenzenesulfonic acid
CID 170458398
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
CID 118268529
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
3,5-diamino-2,6-dihydroxybenzamide
CID 139938783
CID 131882672
CID 131882672
CID 173394881
CID 173394881
CID 131885764
CID 131885764
3,7-diaminodibenzothiophene-2,8-disulfonic acid
CID 18692747

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2,6-dihydroxybenzenesulfonic acid?
The IUPAC name of 3,5-diamino-2,6-dihydroxybenzenesulfonic acid (CID 141402646) is 3,5-diamino-2,6-dihydroxybenzenesulfonic acid.
What is the SMILES notation for 3,5-diamino-2,6-dihydroxybenzenesulfonic acid?
The canonical SMILES for 3,5-diamino-2,6-dihydroxybenzenesulfonic acid is Nc1cc(N)c(O)c(S(=O)(=O)O)c1O.
What is the InChIKey of 3,5-diamino-2,6-dihydroxybenzenesulfonic acid?
The InChIKey is PWBFIEJJSJFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1,9-10H,7-8H2,(H,11,12,13).
What are the key properties of 3,5-diamino-2,6-dihydroxybenzenesulfonic acid?
3,5-diamino-2,6-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 3,5-diamino-2,6-dihydroxybenzenesulfonic acid is sourced from PubChem (CID 141402646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).