2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid

C6H6O10S2 — CID 118268529

IUPAC2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1c(O)c(O)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C6H6O10S2/c7-1-2(8)5(17(11,12)13)4(10)6(3(1)9)18(14,15)16/h7-10H,(H,11,12,13)(H,14,15,16)
InChIKeyBBKIMXIAWFAUMV-UHFFFAOYSA-N
MW302.24 g/mol
LogP-1.00
Rot. Bonds2

About 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid

2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid (PubChem CID 118268529) has the molecular formula C6H6O10S2 and a molecular weight of 302.24 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
PubChem CID118268529
Molecular FormulaC6H6O10S2
Molecular Weight302.24 g/mol
Exact Mass301.94
IUPAC Name2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1c(O)c(O)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C6H6O10S2/c7-1-2(8)5(17(11,12)13)4(10)6(3(1)9)18(14,15)16/h7-10H,(H,11,12,13)(H,14,15,16)
InChIKeyBBKIMXIAWFAUMV-UHFFFAOYSA-N
XLogP-1.00
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid?
The IUPAC name of 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid (CID 118268529) is 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid?
The canonical SMILES for 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid is O=S(=O)(O)c1c(O)c(O)c(O)c(S(=O)(=O)O)c1O.
What is the InChIKey of 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid?
The InChIKey is BBKIMXIAWFAUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O10S2/c7-1-2(8)5(17(11,12)13)4(10)6(3(1)9)18(14,15)16/h7-10H,(H,11,12,13)(H,14,15,16).
What are the key properties of 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid?
2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid has a molecular weight of 302.24 g/mol, XLogP of -1.00, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 118268529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).