tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane

C33H35ClF2O3S3 — CID 59750802

About tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane

tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane (PubChem CID 59750802) has the molecular formula C33H35ClF2O3S3 and a molecular weight of 649.29 g/mol. Its IUPAC name is tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane
• PubChem CID: 59750802
• Molecular Formula: C33H35ClF2O3S3
• Molecular Weight: 649.29 g/mol
• Exact Mass: 648.14
• IUPAC Name: tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane
• SMILES: CC(C)(C)S(OCCSCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H35ClF2O3S3/c1-33(2,3)41(27-10-6-4-7-11-27,28-12-8-5-9-13-28)39-21-23-40-22-20-32(30-24-26(35)16-19-31(30)36)42(37,38)29-17-14-25(34)15-18-29/h4-19,24,32H,20-23H2,1-3H3
• InChIKey: UDIGIGQMJDMTQD-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.29
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane?

The IUPAC name of tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane (CID 59750802) is tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane.

What is the SMILES notation for tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane?

The canonical SMILES for tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane is CC(C)(C)S(OCCSCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane?

The InChIKey is UDIGIGQMJDMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF2O3S3/c1-33(2,3)41(27-10-6-4-7-11-27,28-12-8-5-9-13-28)39-21-23-40-22-20-32(30-24-26(35)16-19-31(30)36)42(37,38)29-17-14-25(34)15-18-29/h4-19,24,32H,20-23H2,1-3H3.

What are the key properties of tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane?

tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane has a molecular weight of 649.29 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane is sourced from PubChem (CID 59750802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).