(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate

C14H14O6S2 — CID 57307806

IUPAC(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H14O6S2/c1-10-6-11(15)8-12(7-10)20-22(18,19)14-5-3-4-13(9-14)21(2,16)17/h3-9,15H,1-2H3
InChIKeyOAYYUDOUVNDKAC-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.87
Rot. Bonds4

About (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate

(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate (PubChem CID 57307806) has the molecular formula C14H14O6S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
PubChem CID57307806
Molecular FormulaC14H14O6S2
Molecular Weight342.39 g/mol
Exact Mass342.02
IUPAC Name(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H14O6S2/c1-10-6-11(15)8-12(7-10)20-22(18,19)14-5-3-4-13(9-14)21(2,16)17/h3-9,15H,1-2H3
InChIKeyOAYYUDOUVNDKAC-UHFFFAOYSA-N
XLogP1.87
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
CID 57246135
(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
CID 57222324
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
CID 57322853
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate (CID 57307806) is (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate is Cc1cc(O)cc(OS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate?
The InChIKey is OAYYUDOUVNDKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S2/c1-10-6-11(15)8-12(7-10)20-22(18,19)14-5-3-4-13(9-14)21(2,16)17/h3-9,15H,1-2H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate?
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate has a molecular weight of 342.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 57307806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).