3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one

C7H11F3O5S — CID 123785085

IUPAC3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one
SMILESO=C(CSC(F)(F)F)C(O)C(O)C(O)CO
InChIInChI=1S/C7H11F3O5S/c8-7(9,10)16-2-4(13)6(15)5(14)3(12)1-11/h3,5-6,11-12,14-15H,1-2H2
InChIKeyDLBVSKNYDFHYON-UHFFFAOYSA-N
MW264.22 g/mol
LogP-1.12
Rot. Bonds6

About 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one

3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one (PubChem CID 123785085) has the molecular formula C7H11F3O5S and a molecular weight of 264.22 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one
PubChem CID123785085
Molecular FormulaC7H11F3O5S
Molecular Weight264.22 g/mol
Exact Mass264.03
IUPAC Name3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one
SMILESO=C(CSC(F)(F)F)C(O)C(O)C(O)CO
InChIInChI=1S/C7H11F3O5S/c8-7(9,10)16-2-4(13)6(15)5(14)3(12)1-11/h3,5-6,11-12,14-15H,1-2H2
InChIKeyDLBVSKNYDFHYON-UHFFFAOYSA-N
XLogP-1.12
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one
CID 54174706
Difluoromethylribose
CID 129829145
(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one
CID 54054966
(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one
CID 88611464
(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88658240
1,3,4,5-Tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
CID 89252467
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal
CID 21121294
3,4,5,6-Tetrahydroxy-1-sulfanylhexan-2-one
CID 22351567
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one
CID 87120070
(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial
CID 87311512
(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one
CID 88741429

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one (CID 123785085) is 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one is O=C(CSC(F)(F)F)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one?
The InChIKey is DLBVSKNYDFHYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S/c8-7(9,10)16-2-4(13)6(15)5(14)3(12)1-11/h3,5-6,11-12,14-15H,1-2H2.
What are the key properties of 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one?
3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one has a molecular weight of 264.22 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one is sourced from PubChem (CID 123785085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).