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

C24H30Cl2O5S — CID 159474893

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

(2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol (PubChem CID 159474893) has the molecular formula C24H30Cl2O5S and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
• PubChem CID: 159474893
• Molecular Formula: C24H30Cl2O5S
• Molecular Weight: 501.47 g/mol
• Exact Mass: 500.12
• IUPAC Name: (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
• SMILES: CC1(CCc2c(Cl)cc(C(C)(C)c3ccc(OC[C@H](O)CS(C)(=O)=O)cc3)cc2Cl)CO1
• InChI: InChI=1S/C24H30Cl2O5S/c1-23(2,16-5-7-19(8-6-16)30-13-18(27)14-32(4,28)29)17-11-21(25)20(22(26)12-17)9-10-24(3)15-31-24/h5-8,11-12,18,27H,9-10,13-15H2,1-4H3/t18-,24?/m0/s1
• InChIKey: IBFMWRMHAPMUPJ-VEXWJQHLSA-N
• XLogP: 4.83
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol (CID 159474893) is (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol is CC1(CCc2c(Cl)cc(C(C)(C)c3ccc(OC[C@H](O)CS(C)(=O)=O)cc3)cc2Cl)CO1.

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

The InChIKey is IBFMWRMHAPMUPJ-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H30Cl2O5S/c1-23(2,16-5-7-19(8-6-16)30-13-18(27)14-32(4,28)29)17-11-21(25)20(22(26)12-17)9-10-24(3)15-31-24/h5-8,11-12,18,27H,9-10,13-15H2,1-4H3/t18-,24?/m0/s1.

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

(2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol has a molecular weight of 501.47 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol is sourced from PubChem (CID 159474893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).