2,3,4-trihydroxybenzenesulfinic acid

C6H6O5S — CID 174445480

IUPAC2,3,4-trihydroxybenzenesulfinic acid
SMILESO=S(O)c1ccc(O)c(O)c1O
InChIInChI=1S/C6H6O5S/c7-3-1-2-4(12(10)11)6(9)5(3)8/h1-2,7-9H,(H,10,11)
InChIKeyVPCURUOHAIMWJN-UHFFFAOYSA-N
MW190.18 g/mol
LogP0.38
Rot. Bonds1

About 2,3,4-trihydroxybenzenesulfinic acid

2,3,4-trihydroxybenzenesulfinic acid (PubChem CID 174445480) has the molecular formula C6H6O5S and a molecular weight of 190.18 g/mol. Its IUPAC name is 2,3,4-trihydroxybenzenesulfinic acid.

Molecular Properties

Compound Name2,3,4-trihydroxybenzenesulfinic acid
PubChem CID174445480
Molecular FormulaC6H6O5S
Molecular Weight190.18 g/mol
Exact Mass189.99
IUPAC Name2,3,4-trihydroxybenzenesulfinic acid
SMILESO=S(O)c1ccc(O)c(O)c1O
InChIInChI=1S/C6H6O5S/c7-3-1-2-4(12(10)11)6(9)5(3)8/h1-2,7-9H,(H,10,11)
InChIKeyVPCURUOHAIMWJN-UHFFFAOYSA-N
XLogP0.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-trihydroxybenzenesulfinic acid?
The IUPAC name of 2,3,4-trihydroxybenzenesulfinic acid (CID 174445480) is 2,3,4-trihydroxybenzenesulfinic acid.
What is the SMILES notation for 2,3,4-trihydroxybenzenesulfinic acid?
The canonical SMILES for 2,3,4-trihydroxybenzenesulfinic acid is O=S(O)c1ccc(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxybenzenesulfinic acid?
The InChIKey is VPCURUOHAIMWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5S/c7-3-1-2-4(12(10)11)6(9)5(3)8/h1-2,7-9H,(H,10,11).
What are the key properties of 2,3,4-trihydroxybenzenesulfinic acid?
2,3,4-trihydroxybenzenesulfinic acid has a molecular weight of 190.18 g/mol, XLogP of 0.38, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxybenzenesulfinic acid is sourced from PubChem (CID 174445480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).