methyl 2,3,5,6-tetramethylbenzenesulfonate

C11H16O3S — CID 13310201

IUPACmethyl 2,3,5,6-tetramethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C11H16O3S/c1-7-6-8(2)10(4)11(9(7)3)15(12,13)14-5/h6H,1-5H3
InChIKeyBTAPPQHQROKONT-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.26
Rot. Bonds2

About methyl 2,3,5,6-tetramethylbenzenesulfonate

methyl 2,3,5,6-tetramethylbenzenesulfonate (PubChem CID 13310201) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is methyl 2,3,5,6-tetramethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetramethylbenzenesulfonate
PubChem CID13310201
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namemethyl 2,3,5,6-tetramethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C11H16O3S/c1-7-6-8(2)10(4)11(9(7)3)15(12,13)14-5/h6H,1-5H3
InChIKeyBTAPPQHQROKONT-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
2,3,5,6-tetramethylbenzenesulfonamide
CID 5028412
N-methoxy-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 8798342
methyl 4-hydroxy-2-methoxy-3,6-dimethylbenzenesulfonate
CID 89257255
amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
CID 163939417
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
CID 31390719
2,3,5,6-tetramethyl-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724737
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266
methyl 2-methylnaphthalene-1-sulfonate
CID 59911748

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetramethylbenzenesulfonate?
The IUPAC name of methyl 2,3,5,6-tetramethylbenzenesulfonate (CID 13310201) is methyl 2,3,5,6-tetramethylbenzenesulfonate.
What is the SMILES notation for methyl 2,3,5,6-tetramethylbenzenesulfonate?
The canonical SMILES for methyl 2,3,5,6-tetramethylbenzenesulfonate is COS(=O)(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of methyl 2,3,5,6-tetramethylbenzenesulfonate?
The InChIKey is BTAPPQHQROKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7-6-8(2)10(4)11(9(7)3)15(12,13)14-5/h6H,1-5H3.
What are the key properties of methyl 2,3,5,6-tetramethylbenzenesulfonate?
methyl 2,3,5,6-tetramethylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetramethylbenzenesulfonate is sourced from PubChem (CID 13310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).