[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate

C21H20F3NO5S — CID 143526195

IUPAC[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
SMILESN#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OS(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5S/c22-21(23,24)31(28)30-18-5-1-13(2-6-18)7-16-8-14(3-4-15(16)11-25)20-10-17(27)9-19(12-26)29-20/h1-6,8,17,19-20,26-27H,7,9-10,12H2
InChIKeyFZNQZFOLRNTDOL-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.28
Rot. Bonds6

About [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate

[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate (PubChem CID 143526195) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
PubChem CID143526195
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Name[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
SMILESN#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OS(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5S/c22-21(23,24)31(28)30-18-5-1-13(2-6-18)7-16-8-14(3-4-15(16)11-25)20-10-17(27)9-19(12-26)29-20/h1-6,8,17,19-20,26-27H,7,9-10,12H2
InChIKeyFZNQZFOLRNTDOL-UHFFFAOYSA-N
XLogP3.28
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 126554005
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 144960262
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate?
The IUPAC name of [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate (CID 143526195) is [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate.
What is the SMILES notation for [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate?
The canonical SMILES for [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate is N#Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OS(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate?
The InChIKey is FZNQZFOLRNTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c22-21(23,24)31(28)30-18-5-1-13(2-6-18)7-16-8-14(3-4-15(16)11-25)20-10-17(27)9-19(12-26)29-20/h1-6,8,17,19-20,26-27H,7,9-10,12H2.
What are the key properties of [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate?
[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate has a molecular weight of 455.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate is sourced from PubChem (CID 143526195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).