ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate

C10H17F3O4S — CID 87454036

IUPACethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
SMILESCCOC(=O)C[C@@H](CC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-4-17-9(14)6-8(5-7(2)3)18(15,16)10(11,12)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyNDZFXFFMHSLJRT-MRVPVSSYSA-N
MW290.30 g/mol
LogP2.29
Rot. Bonds6

About ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate

ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate (PubChem CID 87454036) has the molecular formula C10H17F3O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate.

Molecular Properties

Compound Nameethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
PubChem CID87454036
Molecular FormulaC10H17F3O4S
Molecular Weight290.30 g/mol
Exact Mass290.08
IUPAC Nameethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
SMILESCCOC(=O)C[C@@H](CC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-4-17-9(14)6-8(5-7(2)3)18(15,16)10(11,12)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyNDZFXFFMHSLJRT-MRVPVSSYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
CID 135006861
ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate?
The IUPAC name of ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate (CID 87454036) is ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate.
What is the SMILES notation for ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate?
The canonical SMILES for ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate is CCOC(=O)C[C@@H](CC(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate?
The InChIKey is NDZFXFFMHSLJRT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17F3O4S/c1-4-17-9(14)6-8(5-7(2)3)18(15,16)10(11,12)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate?
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate has a molecular weight of 290.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate is sourced from PubChem (CID 87454036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).