3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide

C16H29F3NO6S4- — CID 170545927

IUPAC3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H29F3NO6S4/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/h14H,3-13H2,1-2H3/q-1
InChIKeyRHGLHFNXJVUTEC-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.30
Rot. Bonds17

About 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 170545927) has the molecular formula C16H29F3NO6S4- and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID170545927
Molecular FormulaC16H29F3NO6S4-
Molecular Weight516.67 g/mol
Exact Mass516.08
IUPAC Name3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H29F3NO6S4/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/h14H,3-13H2,1-2H3/q-1
InChIKeyRHGLHFNXJVUTEC-UHFFFAOYSA-N
XLogP4.30
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
CID 170545928
butyl 3-decylsulfanylpropanoate
CID 170856947
2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
CID 174648552
CID 173301944
CID 173301944
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 162420868
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
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 153492694

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 170545927) is 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide is CCCC(CC)SCCCSCCC(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is RHGLHFNXJVUTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3NO6S4/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/h14H,3-13H2,1-2H3/q-1.
What are the key properties of 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 516.67 g/mol, XLogP of 4.30, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 170545927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).