[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

C22H22F3NO9S2 — CID 143739383

IUPAC[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCSc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22F3NO9S2/c1-36-17-8-13(9-26)12(6-11-2-4-14(5-3-11)35-37(32,33)22(23,24)25)7-15(17)21(31)20(30)19(29)18(28)16(10-27)34-21/h2-5,7-8,16,18-20,27-31H,6,10H2,1H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyJLHYENMXDUJYTM-QNDFHXLGSA-N
MW565.54 g/mol
LogP0.72
Rot. Bonds7

About [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate

[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 143739383) has the molecular formula C22H22F3NO9S2 and a molecular weight of 565.54 g/mol. Its IUPAC name is [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID143739383
Molecular FormulaC22H22F3NO9S2
Molecular Weight565.54 g/mol
Exact Mass565.07
IUPAC Name[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCSc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22F3NO9S2/c1-36-17-8-13(9-26)12(6-11-2-4-14(5-3-11)35-37(32,33)22(23,24)25)7-15(17)21(31)20(30)19(29)18(28)16(10-27)34-21/h2-5,7-8,16,18-20,27-31H,6,10H2,1H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyJLHYENMXDUJYTM-QNDFHXLGSA-N
XLogP0.72
TPSA177.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate (CID 143739383) is [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is CSc1cc(C#N)c(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JLHYENMXDUJYTM-QNDFHXLGSA-N. The full InChI is InChI=1S/C22H22F3NO9S2/c1-36-17-8-13(9-26)12(6-11-2-4-14(5-3-11)35-37(32,33)22(23,24)25)7-15(17)21(31)20(30)19(29)18(28)16(10-27)34-21/h2-5,7-8,16,18-20,27-31H,6,10H2,1H3/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate?
[4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 565.54 g/mol, XLogP of 0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-4-methylsulfanyl-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143739383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).