(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate

C14H14O5S — CID 22722473

IUPAC(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C14H14O5S/c1-10-7-11(15)9-12(8-10)19-20(16,17)14-6-4-3-5-13(14)18-2/h3-9,15H,1-2H3
InChIKeyPVEFUDIXDYZOOF-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.48
Rot. Bonds4

About (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate

(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate (PubChem CID 22722473) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
PubChem CID22722473
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C14H14O5S/c1-10-7-11(15)9-12(8-10)19-20(16,17)14-6-4-3-5-13(14)18-2/h3-9,15H,1-2H3
InChIKeyPVEFUDIXDYZOOF-UHFFFAOYSA-N
XLogP2.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
CID 57222324
(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
CID 39845718
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
CID 57322853
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
CID 87874059

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate (CID 22722473) is (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate is COc1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate?
The InChIKey is PVEFUDIXDYZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-10-7-11(15)9-12(8-10)19-20(16,17)14-6-4-3-5-13(14)18-2/h3-9,15H,1-2H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate?
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate has a molecular weight of 294.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate is sourced from PubChem (CID 22722473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).