methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate

C10H14O5S — CID 89257255

IUPACmethyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate
SMILESCOc1c(C)c(O)cc(C)c1S(=O)(=O)OC
InChIInChI=1S/C10H14O5S/c1-6-5-8(11)7(2)9(14-3)10(6)16(12,13)15-4/h5,11H,1-4H3
InChIKeyLODRNRCRJVTROF-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.35
Rot. Bonds3

About methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate

methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate (PubChem CID 89257255) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate
PubChem CID89257255
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Namemethyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate
SMILESCOc1c(C)c(O)cc(C)c1S(=O)(=O)OC
InChIInChI=1S/C10H14O5S/c1-6-5-8(11)7(2)9(14-3)10(6)16(12,13)15-4/h5,11H,1-4H3
InChIKeyLODRNRCRJVTROF-UHFFFAOYSA-N
XLogP1.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.35
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

methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate
CID 89257306
methyl 2,3,5,6-tetramethylbenzenesulfonate
CID 13310201
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
CID 163939417
2,5-dimethoxy-3,4-dimethylphenol
CID 84658444
3,4-dihydroxy-2-methoxy-6-methylbenzaldehyde
CID 38359105
5-(hydroxymethyl)-3,4-dimethoxy-2-methylphenol
CID 102196644
2-chloro-4-hydroxy-3-methoxy-6-methylbenzaldehyde
CID 105453176
2-methoxy-3,5-dimethylbenzene-1,4-diol;2-methoxy-3,5,6-trimethylbenzene-1,4-diol
CID 19817256
3-methoxy-2,4,5-trimethylbenzenesulfonamide
CID 175068082
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate?
The IUPAC name of methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate (CID 89257255) is methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate.
What is the SMILES notation for methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate?
The canonical SMILES for methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate is COc1c(C)c(O)cc(C)c1S(=O)(=O)OC.
What is the InChIKey of methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate?
The InChIKey is LODRNRCRJVTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-6-5-8(11)7(2)9(14-3)10(6)16(12,13)15-4/h5,11H,1-4H3.
What are the key properties of methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate?
methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate has a molecular weight of 246.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate is sourced from PubChem (CID 89257255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).