5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate

C30H31ClF6O5S2 — CID 87124090

About 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate

5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate (PubChem CID 87124090) has the molecular formula C30H31ClF6O5S2 and a molecular weight of 685.15 g/mol. Its IUPAC name is 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate.

Molecular Properties

• Compound Name: 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
• PubChem CID: 87124090
• Molecular Formula: C30H31ClF6O5S2
• Molecular Weight: 685.15 g/mol
• Exact Mass: 684.12
• IUPAC Name: 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
• SMILES: CCC(CCl)CCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31ClF6O5S2/c1-2-23(22-31)14-12-13-21-41-27(38)28(29(32,33)34,30(35,36)37)44(39,40)42-43(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-11,15-20,23H,2,12-14,21-22H2,1H3
• InChIKey: KHKLNDBGTAMZBX-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.15
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?

The IUPAC name of 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate (CID 87124090) is 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate.

What is the SMILES notation for 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?

The canonical SMILES for 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate is CCC(CCl)CCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?

The InChIKey is KHKLNDBGTAMZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF6O5S2/c1-2-23(22-31)14-12-13-21-41-27(38)28(29(32,33)34,30(35,36)37)44(39,40)42-43(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-11,15-20,23H,2,12-14,21-22H2,1H3.

What are the key properties of 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?

5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate has a molecular weight of 685.15 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate is sourced from PubChem (CID 87124090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).