2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C28H26Cl3NO6S — CID 78105638

About 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 78105638) has the molecular formula C28H26Cl3NO6S and a molecular weight of 610.94 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 78105638
• Molecular Formula: C28H26Cl3NO6S
• Molecular Weight: 610.94 g/mol
• Exact Mass: 609.05
• IUPAC Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)c1ccccc1Cl)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H26Cl3NO6S/c1-2-21(16-39(36,37)24-9-4-3-8-22(24)31)32-26(17-10-12-19(29)13-11-17)27(18-6-5-7-20(30)14-18)38-23(28(32)35)15-25(33)34/h3-14,21,23,26-27H,2,15-16H2,1H3,(H,33,34)
• InChIKey: HYOKEDPZQIOPLQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 78105638) is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CCC(CS(=O)(=O)c1ccccc1Cl)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is HYOKEDPZQIOPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3NO6S/c1-2-21(16-39(36,37)24-9-4-3-8-22(24)31)32-26(17-10-12-19(29)13-11-17)27(18-6-5-7-20(30)14-18)38-23(28(32)35)15-25(33)34/h3-14,21,23,26-27H,2,15-16H2,1H3,(H,33,34).

What are the key properties of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 610.94 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 78105638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).