[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate

C18H19F3O2S2 — CID 145474059

IUPAC[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC(CCc2ccccc2)SC(F)(F)F)cc1
InChIInChI=1S/C18H19F3O2S2/c1-14-7-11-17(12-8-14)25(22)23-13-16(24-18(19,20)21)10-9-15-5-3-2-4-6-15/h2-8,11-12,16H,9-10,13H2,1H3
InChIKeyYDOFNGDPHXHMAZ-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.29
Rot. Bonds8

About [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate

[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate (PubChem CID 145474059) has the molecular formula C18H19F3O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate
PubChem CID145474059
Molecular FormulaC18H19F3O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC(CCc2ccccc2)SC(F)(F)F)cc1
InChIInChI=1S/C18H19F3O2S2/c1-14-7-11-17(12-8-14)25(22)23-13-16(24-18(19,20)21)10-9-15-5-3-2-4-6-15/h2-8,11-12,16H,9-10,13H2,1H3
InChIKeyYDOFNGDPHXHMAZ-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
CID 122222828
3-(trifluoromethylsulfanyl)butylbenzene
CID 138974426
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
CID 144815287
CID 144815287
(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
CID 162535874
benzyl benzenesulfinate
CID 14197759
(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate
CID 58382823
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine
CID 11816793
tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
CID 101422822
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate?
The IUPAC name of [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate (CID 145474059) is [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate?
The canonical SMILES for [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCC(CCc2ccccc2)SC(F)(F)F)cc1.
What is the InChIKey of [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate?
The InChIKey is YDOFNGDPHXHMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O2S2/c1-14-7-11-17(12-8-14)25(22)23-13-16(24-18(19,20)21)10-9-15-5-3-2-4-6-15/h2-8,11-12,16H,9-10,13H2,1H3.
What are the key properties of [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate?
[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate has a molecular weight of 388.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 145474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).