[(2S)-butan-2-yl] 4-methylbenzenesulfonate

C11H16O3S — CID 11075166

IUPAC[(2S)-butan-2-yl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyAYHWQTQILBGWRN-JTQLQIEISA-N
MW228.31 g/mol
LogP2.50
Rot. Bonds4

About [(2S)-butan-2-yl] 4-methylbenzenesulfonate

[(2S)-butan-2-yl] 4-methylbenzenesulfonate (PubChem CID 11075166) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 4-methylbenzenesulfonate
PubChem CID11075166
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name[(2S)-butan-2-yl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyAYHWQTQILBGWRN-JTQLQIEISA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.50
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 [(2S)-butan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-butan-2-yl] 4-methylbenzenesulfonate (CID 11075166) is [(2S)-butan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-butan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-butan-2-yl] 4-methylbenzenesulfonate is CC[C@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-butan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is AYHWQTQILBGWRN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 4-methylbenzenesulfonate?
[(2S)-butan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11075166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).