1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol

C9H11F5O3S — CID 170819101

IUPAC1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H11F5O3S/c10-18(11,12,13,14)7-3-1-2-6(4-7)9(17)8(16)5-15/h1-4,8-9,15-17H,5H2
InChIKeyFVYUYEXBHQCIKL-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol

1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol (PubChem CID 170819101) has the molecular formula C9H11F5O3S and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol
PubChem CID170819101
Molecular FormulaC9H11F5O3S
Molecular Weight294.24 g/mol
Exact Mass294.03
IUPAC Name1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H11F5O3S/c10-18(11,12,13,14)7-3-1-2-6(4-7)9(17)8(16)5-15/h1-4,8-9,15-17H,5H2
InChIKeyFVYUYEXBHQCIKL-UHFFFAOYSA-N
XLogP2.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
CID 170817395
1-[3-(aminomethyl)phenyl]propane-1,2,3-triol
CID 170817590
(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanamine;hydrochloride
CID 163204291
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818370
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
1-quinolin-7-ylpropane-1,2,3-triol
CID 170818071
2-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol (CID 170819101) is 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol is OCC(O)C(O)c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol?
The InChIKey is FVYUYEXBHQCIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O3S/c10-18(11,12,13,14)7-3-1-2-6(4-7)9(17)8(16)5-15/h1-4,8-9,15-17H,5H2.
What are the key properties of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol?
1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol has a molecular weight of 294.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 170819101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).