2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid

C13H14O9S2 — CID 87858666

IUPAC2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1c(O)cccc1S(=O)(=O)O.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C7H8O5S.C6H6O4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;7-5-3-1-2-4-6(5)11(8,9)10/h2-4,8H,1H3,(H,9,10,11);1-4,7H,(H,8,9,10)
InChIKeyQVHSNYRJLVEYAV-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.29
Rot. Bonds3

About 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid

2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid (PubChem CID 87858666) has the molecular formula C13H14O9S2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
PubChem CID87858666
Molecular FormulaC13H14O9S2
Molecular Weight378.38 g/mol
Exact Mass378.01
IUPAC Name2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1c(O)cccc1S(=O)(=O)O.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C7H8O5S.C6H6O4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;7-5-3-1-2-4-6(5)11(8,9)10/h2-4,8H,1H3,(H,9,10,11);1-4,7H,(H,8,9,10)
InChIKeyQVHSNYRJLVEYAV-UHFFFAOYSA-N
XLogP1.29
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid?
The IUPAC name of 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid (CID 87858666) is 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid?
The canonical SMILES for 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid is COc1c(O)cccc1S(=O)(=O)O.O=S(=O)(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid?
The InChIKey is QVHSNYRJLVEYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S.C6H6O4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11;7-5-3-1-2-4-6(5)11(8,9)10/h2-4,8H,1H3,(H,9,10,11);1-4,7H,(H,8,9,10).
What are the key properties of 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid?
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid has a molecular weight of 378.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 87858666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).