[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate

C11H14O4S — CID 11791353

IUPAC[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)C=O)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-10(2)7-12/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyLATGEKJHJGXSOY-SNVBAGLBSA-N
MW242.30 g/mol
LogP1.54
Rot. Bonds5

About [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate

[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate (PubChem CID 11791353) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate
PubChem CID11791353
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)C=O)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-10(2)7-12/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyLATGEKJHJGXSOY-SNVBAGLBSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate (CID 11791353) is [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)C=O)cc1.
What is the InChIKey of [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate?
The InChIKey is LATGEKJHJGXSOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-10(2)7-12/h3-7,10H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate?
[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11791353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).