2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid

C8H10O5S — CID 21026705

IUPAC2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(C)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H10O5S/c1-5-3-4-6(14(10,11)12)7(9)8(5)13-2/h3-4,9H,1-2H3,(H,10,11,12)
InChIKeyLXJBGIPIQIYMSR-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.96
Rot. Bonds2

About 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid

2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid (PubChem CID 21026705) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
PubChem CID21026705
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(C)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C8H10O5S/c1-5-3-4-6(14(10,11)12)7(9)8(5)13-2/h3-4,9H,1-2H3,(H,10,11,12)
InChIKeyLXJBGIPIQIYMSR-UHFFFAOYSA-N
XLogP0.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-3-methoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid (CID 21026705) is 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid is COc1c(C)ccc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid?
The InChIKey is LXJBGIPIQIYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c1-5-3-4-6(14(10,11)12)7(9)8(5)13-2/h3-4,9H,1-2H3,(H,10,11,12).
What are the key properties of 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid?
2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 21026705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).