[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate

C20H20F3IO4S — CID 10962570

IUPAC[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.OCCC(C#C[I+]c1ccccc1)CCc1ccccc1
InChIInChI=1S/C19H20IO.CHF3O3S/c21-16-14-18(12-11-17-7-3-1-4-8-17)13-15-20-19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h1-10,18,21H,11-12,14,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyFZGRNNUOKPGZIU-UHFFFAOYSA-M
MW540.34 g/mol
LogP0.59
Rot. Bonds6

About [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate

[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate (PubChem CID 10962570) has the molecular formula C20H20F3IO4S and a molecular weight of 540.34 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate
PubChem CID10962570
Molecular FormulaC20H20F3IO4S
Molecular Weight540.34 g/mol
Exact Mass540.01
IUPAC Name[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.OCCC(C#C[I+]c1ccccc1)CCc1ccccc1
InChIInChI=1S/C19H20IO.CHF3O3S/c21-16-14-18(12-11-17-7-3-1-4-8-17)13-15-20-19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h1-10,18,21H,11-12,14,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyFZGRNNUOKPGZIU-UHFFFAOYSA-M
XLogP0.59
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
CID 10887318
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 25186202
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
CID 71725565
(3S)-5-phenyl-3-(trifluoromethyl)pentan-1-ol
CID 129452595
3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
CID 11787331
1,1,1-trifluoro-5-phenylpentan-3-ol
CID 61392717
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
1,1,1-trifluoro-4-phenylbutane-2-sulfonamide
CID 114827612
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium
CID 25186203
[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 11136779

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate (CID 10962570) is [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.OCCC(C#C[I+]c1ccccc1)CCc1ccccc1.
What is the InChIKey of [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is FZGRNNUOKPGZIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20IO.CHF3O3S/c21-16-14-18(12-11-17-7-3-1-4-8-17)13-15-20-19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h1-10,18,21H,11-12,14,16H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate?
[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 540.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10962570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).