[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate

C14H17F3O2S — CID 122219288

IUPAC[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
SMILESCC(CC(C)(C)SC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C14H17F3O2S/c1-10(9-13(2,3)20-14(15,16)17)19-12(18)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyXSSHWFHOQSCMKP-UHFFFAOYSA-N
MW306.35 g/mol
LogP4.65
Rot. Bonds5

About [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate

[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate (PubChem CID 122219288) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate.

Molecular Properties

Compound Name[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
PubChem CID122219288
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
SMILESCC(CC(C)(C)SC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C14H17F3O2S/c1-10(9-13(2,3)20-14(15,16)17)19-12(18)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyXSSHWFHOQSCMKP-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
CID 58195638
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
1-ethylsulfanylethyl benzoate
CID 132576408
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate?
The IUPAC name of [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate (CID 122219288) is [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate.
What is the SMILES notation for [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate?
The canonical SMILES for [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate is CC(CC(C)(C)SC(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate?
The InChIKey is XSSHWFHOQSCMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-10(9-13(2,3)20-14(15,16)17)19-12(18)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate?
[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate has a molecular weight of 306.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate is sourced from PubChem (CID 122219288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).