3,4-dihydroxybenzenesulfonate

C6H5O5S- — CID 6857466

IUPAC3,4-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyLTPDITOEDOAWRU-UHFFFAOYSA-M
MW189.17 g/mol
LogP0.00
Rot. Bonds1

About 3,4-dihydroxybenzenesulfonate

3,4-dihydroxybenzenesulfonate (PubChem CID 6857466) has the molecular formula C6H5O5S- and a molecular weight of 189.17 g/mol. Its IUPAC name is 3,4-dihydroxybenzenesulfonate.

Molecular Properties

Compound Name3,4-dihydroxybenzenesulfonate
PubChem CID6857466
Molecular FormulaC6H5O5S-
Molecular Weight189.17 g/mol
Exact Mass188.99
IUPAC Name3,4-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyLTPDITOEDOAWRU-UHFFFAOYSA-M
XLogP0.00
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzenesulfonate?
The IUPAC name of 3,4-dihydroxybenzenesulfonate (CID 6857466) is 3,4-dihydroxybenzenesulfonate.
What is the SMILES notation for 3,4-dihydroxybenzenesulfonate?
The canonical SMILES for 3,4-dihydroxybenzenesulfonate is O=S(=O)([O-])c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzenesulfonate?
The InChIKey is LTPDITOEDOAWRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1.
What are the key properties of 3,4-dihydroxybenzenesulfonate?
3,4-dihydroxybenzenesulfonate has a molecular weight of 189.17 g/mol, XLogP of 0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzenesulfonate is sourced from PubChem (CID 6857466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).