[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C13H18O4S — CID 14643694

IUPAC[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-12-13(17-12)9-16-18(14,15)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyQDPITHJQVMFWHD-STQMWFEESA-N
MW270.35 g/mol
LogP2.27
Rot. Bonds6

About [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 14643694) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID14643694
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-12-13(17-12)9-16-18(14,15)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyQDPITHJQVMFWHD-STQMWFEESA-N
XLogP2.27
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 14643694) is [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate is CCC[C@@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QDPITHJQVMFWHD-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-4-12-13(17-12)9-16-18(14,15)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14643694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).