3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate

C16H30F3NO6S4 — CID 170545928

IUPAC3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
SMILESCCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H30F3NO6S4/c1-3-7-14(4-2)28-11-6-10-27-12-8-15(21)26-9-5-13-29(22,23)20-30(24,25)16(17,18)19/h14,20H,3-13H2,1-2H3
InChIKeyDGQIGCFBXDKLET-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.51
Rot. Bonds17

About 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate

3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate (PubChem CID 170545928) has the molecular formula C16H30F3NO6S4 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
PubChem CID170545928
Molecular FormulaC16H30F3NO6S4
Molecular Weight517.68 g/mol
Exact Mass517.09
IUPAC Name3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
SMILESCCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H30F3NO6S4/c1-3-7-14(4-2)28-11-6-10-27-12-8-15(21)26-9-5-13-29(22,23)20-30(24,25)16(17,18)19/h14,20H,3-13H2,1-2H3
InChIKeyDGQIGCFBXDKLET-UHFFFAOYSA-N
XLogP3.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 170545927
butyl 3-decylsulfanylpropanoate
CID 170856947
2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
CID 174648552
CID 173301944
CID 173301944
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
CID 139716412
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
2-(6,6-difluoroheptylsulfanyl)butyl butanoate
CID 174648374
bis(4-methyloctyl) butanedioate
CID 177339681
9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
CID 121342282

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate?
The IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate (CID 170545928) is 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate.
What is the SMILES notation for 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate?
The canonical SMILES for 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate is CCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate?
The InChIKey is DGQIGCFBXDKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO6S4/c1-3-7-14(4-2)28-11-6-10-27-12-8-15(21)26-9-5-13-29(22,23)20-30(24,25)16(17,18)19/h14,20H,3-13H2,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate?
3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate has a molecular weight of 517.68 g/mol, XLogP of 3.51, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate is sourced from PubChem (CID 170545928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).