methyl 4-methylbenzenesulfonate

C8H10O3S — CID 6645

IUPACmethyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
InChIKeyVUQUOGPMUUJORT-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.33
Rot. Bonds2

About methyl 4-methylbenzenesulfonate

methyl 4-methylbenzenesulfonate (PubChem CID 6645) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate
PubChem CID6645
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Namemethyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
InChIKeyVUQUOGPMUUJORT-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.33
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

P-Toluenesulfonamide
CID 6269
p-Toluenesulfonic acid
CID 6101
Chloramine-T
CID 3641960
Diiodomethyl p-tolyl sulfone
CID 62738
4-Methylbenzenesulfonyl fluoride
CID 9965
Sodium Dodecylbenzenesulfonate
CID 23662403
Sodium Xylenesulfonate
CID 23668192
p-Toluenesulfonic acid monohydrate
CID 521998
4-Toluenesulfonyl chloride
CID 7397
Diazald
CID 6628
4-Ethylbenzenesulfonic acid
CID 7402
p-Toluenesulfonyl isocyanate
CID 77703

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate?
The IUPAC name of methyl 4-methylbenzenesulfonate (CID 6645) is methyl 4-methylbenzenesulfonate.
What is the SMILES notation for methyl 4-methylbenzenesulfonate?
The canonical SMILES for methyl 4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfonate?
The InChIKey is VUQUOGPMUUJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfonate?
methyl 4-methylbenzenesulfonate has a molecular weight of 186.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 6645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).