3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine

C12H14Cl3NO4S — CID 13285701

IUPAC3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine
SMILESCOCC1CN(S(=O)(=O)c2ccccc2)C(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C12H14Cl3NO4S/c1-19-8-9-7-16(11(20-9)12(13,14)15)21(17,18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyZTPMSFFDPJPJJB-UHFFFAOYSA-N
MW374.67 g/mol
LogP2.42
Rot. Bonds4

About 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine

3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine (PubChem CID 13285701) has the molecular formula C12H14Cl3NO4S and a molecular weight of 374.67 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine
PubChem CID13285701
Molecular FormulaC12H14Cl3NO4S
Molecular Weight374.67 g/mol
Exact Mass372.97
IUPAC Name3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine
SMILESCOCC1CN(S(=O)(=O)c2ccccc2)C(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C12H14Cl3NO4S/c1-19-8-9-7-16(11(20-9)12(13,14)15)21(17,18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyZTPMSFFDPJPJJB-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 52.42
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 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine?
The IUPAC name of 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine (CID 13285701) is 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine?
The canonical SMILES for 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine is COCC1CN(S(=O)(=O)c2ccccc2)C(C(Cl)(Cl)Cl)O1.
What is the InChIKey of 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine?
The InChIKey is ZTPMSFFDPJPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4S/c1-19-8-9-7-16(11(20-9)12(13,14)15)21(17,18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine?
3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine has a molecular weight of 374.67 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-(methoxymethyl)-2-(trichloromethyl)-1,3-oxazolidine is sourced from PubChem (CID 13285701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).