[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C23H26ClNO6S3 — CID 16561360

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 16561360) has the molecular formula C23H26ClNO6S3 and a molecular weight of 544.12 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

• Compound Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• PubChem CID: 16561360
• Molecular Formula: C23H26ClNO6S3
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.06
• IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• SMILES: COc1cc(C2SCCS2)ccc1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1
• InChI: InChI=1S/C23H26ClNO6S3/c1-14-12-25(13-15(2)30-14)34(27,28)21-11-16(4-6-18(21)24)22(26)31-19-7-5-17(10-20(19)29-3)23-32-8-9-33-23/h4-7,10-11,14-15,23H,8-9,12-13H2,1-3H3
• InChIKey: RDAVRLHCKYFSHK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 82.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 16561360) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is COc1cc(C2SCCS2)ccc1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1.

What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The InChIKey is RDAVRLHCKYFSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6S3/c1-14-12-25(13-15(2)30-14)34(27,28)21-11-16(4-6-18(21)24)22(26)31-19-7-5-17(10-20(19)29-3)23-32-8-9-33-23/h4-7,10-11,14-15,23H,8-9,12-13H2,1-3H3.

What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 544.12 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 16561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).