methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

C10H14F6O4S — CID 57425776

IUPACmethyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H14F6O4S/c1-20-8(17)7(3-2-4-9(11,12)13)21(18,19)6-5-10(14,15)16/h7H,2-6H2,1H3
InChIKeyDETWYRQVHCGKAS-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.63
Rot. Bonds7

About methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (PubChem CID 57425776) has the molecular formula C10H14F6O4S and a molecular weight of 344.27 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
PubChem CID57425776
Molecular FormulaC10H14F6O4S
Molecular Weight344.27 g/mol
Exact Mass344.05
IUPAC Namemethyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H14F6O4S/c1-20-8(17)7(3-2-4-9(11,12)13)21(18,19)6-5-10(14,15)16/h7H,2-6H2,1H3
InChIKeyDETWYRQVHCGKAS-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 124302938
CID 124302938
CID 57425792
CID 57425792
CID 57425796
CID 57425796
CID 57788341
CID 57788341
CID 57788343
CID 57788343
CID 57788346
CID 57788346
CID 57788350
CID 57788350
CID 57788353
CID 57788353
CID 57788354
CID 57788354
CID 57788358
CID 57788358
CID 57788366
CID 57788366
CID 57788367
CID 57788367

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (CID 57425776) is methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is COC(=O)C(CCCC(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The InChIKey is DETWYRQVHCGKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O4S/c1-20-8(17)7(3-2-4-9(11,12)13)21(18,19)6-5-10(14,15)16/h7H,2-6H2,1H3.
What are the key properties of methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate has a molecular weight of 344.27 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is sourced from PubChem (CID 57425776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).