methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate

C11H16O4S — CID 89257306

IUPACmethyl 2-methoxy-3,4,6-trimethylbenzenesulfonate
SMILESCOc1c(C)c(C)cc(C)c1S(=O)(=O)OC
InChIInChI=1S/C11H16O4S/c1-7-6-8(2)11(16(12,13)15-5)10(14-4)9(7)3/h6H,1-5H3
InChIKeyDCAQZVOQSXELGN-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate

methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate (PubChem CID 89257306) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-methoxy-3,4,6-trimethylbenzenesulfonate
PubChem CID89257306
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Namemethyl 2-methoxy-3,4,6-trimethylbenzenesulfonate
SMILESCOc1c(C)c(C)cc(C)c1S(=O)(=O)OC
InChIInChI=1S/C11H16O4S/c1-7-6-8(2)11(16(12,13)15-5)10(14-4)9(7)3/h6H,1-5H3
InChIKeyDCAQZVOQSXELGN-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
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 2-methoxy-3,4,6-trimethylbenzenesulfonate?
The IUPAC name of methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate (CID 89257306) is methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate?
The canonical SMILES for methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate is COc1c(C)c(C)cc(C)c1S(=O)(=O)OC.
What is the InChIKey of methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate?
The InChIKey is DCAQZVOQSXELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-7-6-8(2)11(16(12,13)15-5)10(14-4)9(7)3/h6H,1-5H3.
What are the key properties of methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate?
methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 89257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).