2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid

C10H14O5S — CID 70888048

IUPAC2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid
SMILESCOc1cc(C)c(O)cc1OCCS(=O)O
InChIInChI=1S/C10H14O5S/c1-7-5-9(14-2)10(6-8(7)11)15-3-4-16(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13)
InChIKeyBCLHTOWSRJXIJA-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.31
Rot. Bonds5

About 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid

2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid (PubChem CID 70888048) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid.

Molecular Properties

Compound Name2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid
PubChem CID70888048
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid
SMILESCOc1cc(C)c(O)cc1OCCS(=O)O
InChIInChI=1S/C10H14O5S/c1-7-5-9(14-2)10(6-8(7)11)15-3-4-16(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13)
InChIKeyBCLHTOWSRJXIJA-UHFFFAOYSA-N
XLogP1.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid?
The IUPAC name of 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid (CID 70888048) is 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid.
What is the SMILES notation for 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid?
The canonical SMILES for 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid is COc1cc(C)c(O)cc1OCCS(=O)O.
What is the InChIKey of 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid?
The InChIKey is BCLHTOWSRJXIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-7-5-9(14-2)10(6-8(7)11)15-3-4-16(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid?
2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid has a molecular weight of 246.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-methoxy-4-methylphenoxy)ethanesulfinic acid is sourced from PubChem (CID 70888048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).