(4-methylphenyl) methanesulfonate

C8H10O3S — CID 5012964

IUPAC(4-methylphenyl) methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h3-6H,1-2H3
InChIKeyXUEGVQIJMFWBLO-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.33
Rot. Bonds2

About (4-methylphenyl) methanesulfonate

(4-methylphenyl) methanesulfonate (PubChem CID 5012964) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is (4-methylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) methanesulfonate
PubChem CID5012964
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name(4-methylphenyl) methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h3-6H,1-2H3
InChIKeyXUEGVQIJMFWBLO-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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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) methanesulfonate?
The IUPAC name of (4-methylphenyl) methanesulfonate (CID 5012964) is (4-methylphenyl) methanesulfonate.
What is the SMILES notation for (4-methylphenyl) methanesulfonate?
The canonical SMILES for (4-methylphenyl) methanesulfonate is Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of (4-methylphenyl) methanesulfonate?
The InChIKey is XUEGVQIJMFWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h3-6H,1-2H3.
What are the key properties of (4-methylphenyl) methanesulfonate?
(4-methylphenyl) methanesulfonate 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 (4-methylphenyl) methanesulfonate is sourced from PubChem (CID 5012964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).