[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate

C13H20O3S — CID 135043849

IUPAC[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate
SMILESCC(C)[C@@H](CCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C13H20O3S/c1-11(2)13(16-17(3,14)15)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeySPAIJSJFNHYKCV-CYBMUJFWSA-N
MW256.37 g/mol
LogP2.62
Rot. Bonds6

About [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate

[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate (PubChem CID 135043849) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate
PubChem CID135043849
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate
SMILESCC(C)[C@@H](CCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C13H20O3S/c1-11(2)13(16-17(3,14)15)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeySPAIJSJFNHYKCV-CYBMUJFWSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.62
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 [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate?
The IUPAC name of [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate (CID 135043849) is [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate is CC(C)[C@@H](CCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate?
The InChIKey is SPAIJSJFNHYKCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11(2)13(16-17(3,14)15)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate?
[(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate has a molecular weight of 256.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methyl-1-phenylpentan-3-yl] methanesulfonate is sourced from PubChem (CID 135043849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).