2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate

C22H21Cl2FNO6S- — CID 123860586

About 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate

2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate (PubChem CID 123860586) has the molecular formula C22H21Cl2FNO6S- and a molecular weight of 517.38 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate.

Molecular Properties

• Compound Name: 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate
• PubChem CID: 123860586
• Molecular Formula: C22H21Cl2FNO6S-
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.05
• IUPAC Name: 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate
• SMILES: CCC(CS(=O)[O-])N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H22Cl2FNO6S/c1-2-15(11-33(30)31)26-20(12-6-7-16(24)17(25)9-12)21(13-4-3-5-14(23)8-13)32-18(22(26)29)10-19(27)28/h3-9,15,18,20-21H,2,10-11H2,1H3,(H,27,28)(H,30,31)/p-1
• InChIKey: HSXPTWRAOFEMIC-UHFFFAOYSA-M
• XLogP: 4.27
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate?

The IUPAC name of 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate (CID 123860586) is 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate.

What is the SMILES notation for 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate?

The canonical SMILES for 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate is CCC(CS(=O)[O-])N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)c(F)c1.

What is the InChIKey of 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate?

The InChIKey is HSXPTWRAOFEMIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22Cl2FNO6S/c1-2-15(11-33(30)31)26-20(12-6-7-16(24)17(25)9-12)21(13-4-3-5-14(23)8-13)32-18(22(26)29)10-19(27)28/h3-9,15,18,20-21H,2,10-11H2,1H3,(H,27,28)(H,30,31)/p-1.

What are the key properties of 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate?

2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate has a molecular weight of 517.38 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(carboxymethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-4-yl]butane-1-sulfinate is sourced from PubChem (CID 123860586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).