[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate

C16H23F3O3S2 — CID 102296493

IUPAC[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
SMILESCCC[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](CCC)SC(F)(F)F
InChIInChI=1S/C16H23F3O3S2/c1-4-6-14(15(7-5-2)23-16(17,18)19)22-24(20,21)13-10-8-12(3)9-11-13/h8-11,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1
InChIKeyHXNWMLQUVQXOHL-LSDHHAIUSA-N
MW384.49 g/mol
LogP5.29
Rot. Bonds9

About [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate

[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 102296493) has the molecular formula C16H23F3O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
PubChem CID102296493
Molecular FormulaC16H23F3O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Name[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
SMILESCCC[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](CCC)SC(F)(F)F
InChIInChI=1S/C16H23F3O3S2/c1-4-6-14(15(7-5-2)23-16(17,18)19)22-24(20,21)13-10-8-12(3)9-11-13/h8-11,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1
InChIKeyHXNWMLQUVQXOHL-LSDHHAIUSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
CID 102296492
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate (CID 102296493) is [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate is CCC[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](CCC)SC(F)(F)F.
What is the InChIKey of [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is HXNWMLQUVQXOHL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23F3O3S2/c1-4-6-14(15(7-5-2)23-16(17,18)19)22-24(20,21)13-10-8-12(3)9-11-13/h8-11,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate?
[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 384.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102296493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).