(5-methyl-2-propan-2-ylphenyl) methanesulfonate

C11H16O3S — CID 4644259

IUPAC(5-methyl-2-propan-2-ylphenyl) methanesulfonate
SMILESCc1ccc(C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S/c1-8(2)10-6-5-9(3)7-11(10)14-15(4,12)13/h5-8H,1-4H3
InChIKeyBGBNNCGFAZYOBF-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.46
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) methanesulfonate

(5-methyl-2-propan-2-ylphenyl) methanesulfonate (PubChem CID 4644259) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) methanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) methanesulfonate
PubChem CID4644259
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(5-methyl-2-propan-2-ylphenyl) methanesulfonate
SMILESCc1ccc(C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S/c1-8(2)10-6-5-9(3)7-11(10)14-15(4,12)13/h5-8H,1-4H3
InChIKeyBGBNNCGFAZYOBF-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.46
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 (5-methyl-2-propan-2-ylphenyl) methanesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) methanesulfonate (CID 4644259) is (5-methyl-2-propan-2-ylphenyl) methanesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) methanesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) methanesulfonate is Cc1ccc(C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) methanesulfonate?
The InChIKey is BGBNNCGFAZYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8(2)10-6-5-9(3)7-11(10)14-15(4,12)13/h5-8H,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) methanesulfonate?
(5-methyl-2-propan-2-ylphenyl) methanesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) methanesulfonate is sourced from PubChem (CID 4644259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).