1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol

C23H28Cl2O6S — CID 156534530

About 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol

1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol (PubChem CID 156534530) has the molecular formula C23H28Cl2O6S and a molecular weight of 503.44 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
• PubChem CID: 156534530
• Molecular Formula: C23H28Cl2O6S
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.10
• IUPAC Name: 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
• SMILES: CC1(COc2c(Cl)cc(C(C)(C)c3ccc(OCC(O)CS(C)(=O)=O)cc3)cc2Cl)CO1
• InChI: InChI=1S/C23H28Cl2O6S/c1-22(2,15-5-7-18(8-6-15)29-11-17(26)12-32(4,27)28)16-9-19(24)21(20(25)10-16)30-13-23(3)14-31-23/h5-10,17,26H,11-14H2,1-4H3
• InChIKey: NADDGFFCMNLSTQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol?

The IUPAC name of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol (CID 156534530) is 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol.

What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol?

The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol is CC1(COc2c(Cl)cc(C(C)(C)c3ccc(OCC(O)CS(C)(=O)=O)cc3)cc2Cl)CO1.

What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol?

The InChIKey is NADDGFFCMNLSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2O6S/c1-22(2,15-5-7-18(8-6-15)29-11-17(26)12-32(4,27)28)16-9-19(24)21(20(25)10-16)30-13-23(3)14-31-23/h5-10,17,26H,11-14H2,1-4H3.

What are the key properties of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol?

1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol has a molecular weight of 503.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol is sourced from PubChem (CID 156534530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).