methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate

C11H10ClNO6S2 — CID 57309282

IUPACmethyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2NSC(=O)O2)c1Cl
InChIInChI=1S/C11H10ClNO6S2/c1-18-10(14)5-3-4-6(21(2,16)17)7(8(5)12)9-13-20-11(15)19-9/h3-4,9,13H,1-2H3
InChIKeyBDXSPYRLOPOQRL-UHFFFAOYSA-N
MW351.79 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate

methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate (PubChem CID 57309282) has the molecular formula C11H10ClNO6S2 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate
PubChem CID57309282
Molecular FormulaC11H10ClNO6S2
Molecular Weight351.79 g/mol
Exact Mass350.96
IUPAC Namemethyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2NSC(=O)O2)c1Cl
InChIInChI=1S/C11H10ClNO6S2/c1-18-10(14)5-3-4-6(21(2,16)17)7(8(5)12)9-13-20-11(15)19-9/h3-4,9,13H,1-2H3
InChIKeyBDXSPYRLOPOQRL-UHFFFAOYSA-N
XLogP1.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate (CID 57309282) is methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate is COC(=O)c1ccc(S(C)(=O)=O)c(C2NSC(=O)O2)c1Cl.
What is the InChIKey of methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate?
The InChIKey is BDXSPYRLOPOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6S2/c1-18-10(14)5-3-4-6(21(2,16)17)7(8(5)12)9-13-20-11(15)19-9/h3-4,9,13H,1-2H3.
What are the key properties of methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate?
methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate has a molecular weight of 351.79 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate is sourced from PubChem (CID 57309282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).