2,3,4,5,6-pentahydroxybenzenesulfinic acid

C6H6O7S — CID 59101886

IUPAC2,3,4,5,6-pentahydroxybenzenesulfinic acid
SMILESO=S(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13)
InChIKeyWPKCDFHHYLYBDO-UHFFFAOYSA-N
MW222.17 g/mol
LogP-0.20
Rot. Bonds1

About 2,3,4,5,6-pentahydroxybenzenesulfinic acid

2,3,4,5,6-pentahydroxybenzenesulfinic acid (PubChem CID 59101886) has the molecular formula C6H6O7S and a molecular weight of 222.17 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxybenzenesulfinic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxybenzenesulfinic acid
PubChem CID59101886
Molecular FormulaC6H6O7S
Molecular Weight222.17 g/mol
Exact Mass221.98
IUPAC Name2,3,4,5,6-pentahydroxybenzenesulfinic acid
SMILESO=S(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13)
InChIKeyWPKCDFHHYLYBDO-UHFFFAOYSA-N
XLogP-0.20
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxybenzenesulfinic acid?
The IUPAC name of 2,3,4,5,6-pentahydroxybenzenesulfinic acid (CID 59101886) is 2,3,4,5,6-pentahydroxybenzenesulfinic acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxybenzenesulfinic acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxybenzenesulfinic acid is O=S(O)c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of 2,3,4,5,6-pentahydroxybenzenesulfinic acid?
The InChIKey is WPKCDFHHYLYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O7S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h7-11H,(H,12,13).
What are the key properties of 2,3,4,5,6-pentahydroxybenzenesulfinic acid?
2,3,4,5,6-pentahydroxybenzenesulfinic acid has a molecular weight of 222.17 g/mol, XLogP of -0.20, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxybenzenesulfinic acid is sourced from PubChem (CID 59101886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).