[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

C13H15Cl2NO6S2 — CID 56837660

IUPAC[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1N=C(C(Cl)Cl)OC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15Cl2NO6S2/c1-23(17,18)9-5-3-8(4-6-9)11-10(7-21-24(2,19)20)16-13(22-11)12(14)15/h3-6,10-12H,7H2,1-2H3/t10-,11?/m1/s1
InChIKeyKWYPUPCNEAYGSF-NFJWQWPMSA-N
MW416.30 g/mol
LogP1.71
Rot. Bonds6

About [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 56837660) has the molecular formula C13H15Cl2NO6S2 and a molecular weight of 416.30 g/mol. Its IUPAC name is [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID56837660
Molecular FormulaC13H15Cl2NO6S2
Molecular Weight416.30 g/mol
Exact Mass414.97
IUPAC Name[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1N=C(C(Cl)Cl)OC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15Cl2NO6S2/c1-23(17,18)9-5-3-8(4-6-9)11-10(7-21-24(2,19)20)16-13(22-11)12(14)15/h3-6,10-12H,7H2,1-2H3/t10-,11?/m1/s1
InChIKeyKWYPUPCNEAYGSF-NFJWQWPMSA-N
XLogP1.71
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (CID 56837660) is [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1N=C(C(Cl)Cl)OC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is KWYPUPCNEAYGSF-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H15Cl2NO6S2/c1-23(17,18)9-5-3-8(4-6-9)11-10(7-21-24(2,19)20)16-13(22-11)12(14)15/h3-6,10-12H,7H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 416.30 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 56837660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).