(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol

C13H12F6O2S — CID 101016080

IUPAC(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
SMILESO[C@H](C/C(=C\[C@H](O)C(F)(F)F)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F6O2S/c14-12(15,16)10(20)6-9(7-11(21)13(17,18)19)22-8-4-2-1-3-5-8/h1-6,10-11,20-21H,7H2/b9-6+/t10-,11+/m0/s1
InChIKeyHLKTUEBNXFDNKP-MXJKNTAJSA-N
MW346.29 g/mol
LogP3.90
Rot. Bonds5

About (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol

(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol (PubChem CID 101016080) has the molecular formula C13H12F6O2S and a molecular weight of 346.29 g/mol. Its IUPAC name is (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol.

Molecular Properties

Compound Name(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
PubChem CID101016080
Molecular FormulaC13H12F6O2S
Molecular Weight346.29 g/mol
Exact Mass346.05
IUPAC Name(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
SMILESO[C@H](C/C(=C\[C@H](O)C(F)(F)F)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F6O2S/c14-12(15,16)10(20)6-9(7-11(21)13(17,18)19)22-8-4-2-1-3-5-8/h1-6,10-11,20-21H,7H2/b9-6+/t10-,11+/m0/s1
InChIKeyHLKTUEBNXFDNKP-MXJKNTAJSA-N
XLogP3.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The IUPAC name of (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol (CID 101016080) is (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol.
What is the SMILES notation for (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The canonical SMILES for (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol is O[C@H](C/C(=C\[C@H](O)C(F)(F)F)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The InChIKey is HLKTUEBNXFDNKP-MXJKNTAJSA-N. The full InChI is InChI=1S/C13H12F6O2S/c14-12(15,16)10(20)6-9(7-11(21)13(17,18)19)22-8-4-2-1-3-5-8/h1-6,10-11,20-21H,7H2/b9-6+/t10-,11+/m0/s1.
What are the key properties of (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol has a molecular weight of 346.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol is sourced from PubChem (CID 101016080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).