4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite

C25H34ClIO6S — CID 145063140

About 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite

4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite (PubChem CID 145063140) has the molecular formula C25H34ClIO6S and a molecular weight of 624.97 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite
• PubChem CID: 145063140
• Molecular Formula: C25H34ClIO6S
• Molecular Weight: 624.97 g/mol
• Exact Mass: 624.08
• IUPAC Name: 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite
• SMILES: CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)CS(=O)(=O)CCCCOI)cc1
• InChI: InChI=1S/C25H34ClIO6S/c1-25(2,20-6-10-23(11-7-20)31-15-5-14-26)21-8-12-24(13-9-21)32-18-22(28)19-34(29,30)17-4-3-16-33-27/h6-13,22,28H,3-5,14-19H2,1-2H3
• InChIKey: UPOVAXQQTZAMJF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite?

The IUPAC name of 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite (CID 145063140) is 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite.

What is the SMILES notation for 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite?

The canonical SMILES for 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite is CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)CS(=O)(=O)CCCCOI)cc1.

What is the InChIKey of 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite?

The InChIKey is UPOVAXQQTZAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClIO6S/c1-25(2,20-6-10-23(11-7-20)31-15-5-14-26)21-8-12-24(13-9-21)32-18-22(28)19-34(29,30)17-4-3-16-33-27/h6-13,22,28H,3-5,14-19H2,1-2H3.

What are the key properties of 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite?

4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite has a molecular weight of 624.97 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite is sourced from PubChem (CID 145063140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).