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

C13H12F6O2S — CID 101016077

IUPAC(Z,2R,6S)-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+/m1/s1
InChIKeyHLKTUEBNXFDNKP-KJNJGPFHSA-N
MW346.29 g/mol
LogP3.90
Rot. Bonds5

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

(Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol (PubChem CID 101016077) has the molecular formula C13H12F6O2S and a molecular weight of 346.29 g/mol. Its IUPAC name is (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol.

Molecular Properties

Compound Name(Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
PubChem CID101016077
Molecular FormulaC13H12F6O2S
Molecular Weight346.29 g/mol
Exact Mass346.05
IUPAC Name(Z,2R,6S)-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+/m1/s1
InChIKeyHLKTUEBNXFDNKP-KJNJGPFHSA-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

Analyze (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol with MolForge

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Related Compounds

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(Z,2R,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 11078503
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169
(Z)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-ol
CID 13492170
1-Fluoro-3-phenylsulfanylpropan-2-ol
CID 13791134
4,4-Difluoro-4-(phenylsulfonimidoyl)butan-2-ol
CID 101878066
(2R)-4-(2-fluorophenyl)sulfanylbutan-2-ol
CID 154708021
(2S)-4-(2-fluorophenyl)sulfanylbutan-2-ol
CID 154708022
3-(2-Fluorophenyl)sulfanylbut-3-en-2-ol
CID 155930877
(2S,3R,4E)-1-phenylsulfanylhepta-4,6-diene-2,3-diol
CID 44195650
2-(Phenylsulfanyl)prop-2-en-1-ol
CID 12923798

Frequently Asked Questions

What is the IUPAC name of (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The IUPAC name of (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol (CID 101016077) is (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol.
What is the SMILES notation for (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The canonical SMILES for (Z,2R,6S)-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 (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
The InChIKey is HLKTUEBNXFDNKP-KJNJGPFHSA-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+/m1/s1.
What are the key properties of (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol?
(Z,2R,6S)-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 (Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol is sourced from PubChem (CID 101016077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).