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

C7H11F3O5S — CID 89252467

IUPAC1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CSC(F)(F)F
InChIInChI=1S/C7H11F3O5S/c8-7(9,10)16-2-4(13)6(15)5(14)3(12)1-11/h4-6,11,13-15H,1-2H2
InChIKeyZDYYBMHXHHUVOA-UHFFFAOYSA-N
MW264.22 g/mol
LogP-1.12
Rot. Bonds6

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

1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one (PubChem CID 89252467) has the molecular formula C7H11F3O5S and a molecular weight of 264.22 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
PubChem CID89252467
Molecular FormulaC7H11F3O5S
Molecular Weight264.22 g/mol
Exact Mass264.03
IUPAC Name1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CSC(F)(F)F
InChIInChI=1S/C7H11F3O5S/c8-7(9,10)16-2-4(13)6(15)5(14)3(12)1-11/h4-6,11,13-15H,1-2H2
InChIKeyZDYYBMHXHHUVOA-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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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one?
The IUPAC name of 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one (CID 89252467) is 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one.
What is the SMILES notation for 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one?
The canonical SMILES for 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one is O=C(CO)C(O)C(O)C(O)CSC(F)(F)F.
What is the InChIKey of 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one?
The InChIKey is ZDYYBMHXHHUVOA-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/h4-6,11,13-15H,1-2H2.
What are the key properties of 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one?
1,3,4,5-tetrahydroxy-6-(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 1,3,4,5-tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one is sourced from PubChem (CID 89252467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).