5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C11H12ClNO4S — CID 14268683

IUPAC5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)OC2=O)cc1
InChIInChI=1S/C11H12ClNO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9(6-12)17-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyWCQCPLGGDYMJTP-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.74
Rot. Bonds3

About 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 14268683) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID14268683
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)OC2=O)cc1
InChIInChI=1S/C11H12ClNO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9(6-12)17-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyWCQCPLGGDYMJTP-UHFFFAOYSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 14268683) is 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2CC(CCl)OC2=O)cc1.
What is the InChIKey of 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is WCQCPLGGDYMJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9(6-12)17-11(13)14/h2-5,9H,6-7H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 289.74 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14268683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).