methyl 4-hydroxy-3,5-dimethylbenzenesulfonate

C9H12O4S — CID 130033670

IUPACmethyl 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C9H12O4S/c1-6-4-8(14(11,12)13-3)5-7(2)9(6)10/h4-5,10H,1-3H3
InChIKeyJJPWDGBQDIOERD-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.34
Rot. Bonds2

About methyl 4-hydroxy-3,5-dimethylbenzenesulfonate

methyl 4-hydroxy-3,5-dimethylbenzenesulfonate (PubChem CID 130033670) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 4-hydroxy-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3,5-dimethylbenzenesulfonate
PubChem CID130033670
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Namemethyl 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C9H12O4S/c1-6-4-8(14(11,12)13-3)5-7(2)9(6)10/h4-5,10H,1-3H3
InChIKeyJJPWDGBQDIOERD-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The IUPAC name of methyl 4-hydroxy-3,5-dimethylbenzenesulfonate (CID 130033670) is methyl 4-hydroxy-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for methyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The canonical SMILES for methyl 4-hydroxy-3,5-dimethylbenzenesulfonate is COS(=O)(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of methyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The InChIKey is JJPWDGBQDIOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-6-4-8(14(11,12)13-3)5-7(2)9(6)10/h4-5,10H,1-3H3.
What are the key properties of methyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate has a molecular weight of 216.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 130033670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).