[(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate

C27H35Cl3O6S — CID 158724488

About [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate

[(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (PubChem CID 158724488) has the molecular formula C27H35Cl3O6S and a molecular weight of 594.00 g/mol. Its IUPAC name is [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
• PubChem CID: 158724488
• Molecular Formula: C27H35Cl3O6S
• Molecular Weight: 594.00 g/mol
• Exact Mass: 592.12
• IUPAC Name: [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
• SMILES: CC(=O)O[C@H](CCl)COc1c(Cl)cc(C(C)(C)c2ccc(OC[C@H](C)CS(=O)(=O)C(C)C)cc2)cc1Cl
• InChI: InChI=1S/C27H35Cl3O6S/c1-17(2)37(32,33)16-18(3)14-34-22-9-7-20(8-10-22)27(5,6)21-11-24(29)26(25(30)12-21)35-15-23(13-28)36-19(4)31/h7-12,17-18,23H,13-16H2,1-6H3/t18-,23+/m0/s1
• InChIKey: JJVWSMGTQFATNK-FDDCHVKYSA-N
• XLogP: 6.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.00
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?

The IUPAC name of [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (CID 158724488) is [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?

The canonical SMILES for [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is CC(=O)O[C@H](CCl)COc1c(Cl)cc(C(C)(C)c2ccc(OC[C@H](C)CS(=O)(=O)C(C)C)cc2)cc1Cl.

What is the InChIKey of [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?

The InChIKey is JJVWSMGTQFATNK-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H35Cl3O6S/c1-17(2)37(32,33)16-18(3)14-34-22-9-7-20(8-10-22)27(5,6)21-11-24(29)26(25(30)12-21)35-15-23(13-28)36-19(4)31/h7-12,17-18,23H,13-16H2,1-6H3/t18-,23+/m0/s1.

What are the key properties of [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?

[(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate has a molecular weight of 594.00 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is sourced from PubChem (CID 158724488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).