[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite

C20H15F6NO2S5 — CID 122483042

IUPAC[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite
SMILESCC(C)=CCc1cc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc(F)c1O
InChIInChI=1S/C20H15F6NO2S5/c1-9(2)3-5-11-7-10(8-12(21)15(11)29)4-6-13(28)27-14-16(30-22)18(32-24)20(34-26)19(33-25)17(14)31-23/h3-4,6-8,29H,5H2,1-2H3,(H,27,28)
InChIKeyKHJJPIJLRSWHKS-UHFFFAOYSA-N
MW575.67 g/mol
LogP9.57
Rot. Bonds10

About [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite

[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite (PubChem CID 122483042) has the molecular formula C20H15F6NO2S5 and a molecular weight of 575.67 g/mol. Its IUPAC name is [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite.

Molecular Properties

Compound Name[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite
PubChem CID122483042
Molecular FormulaC20H15F6NO2S5
Molecular Weight575.67 g/mol
Exact Mass574.96
IUPAC Name[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite
SMILESCC(C)=CCc1cc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc(F)c1O
InChIInChI=1S/C20H15F6NO2S5/c1-9(2)3-5-11-7-10(8-12(21)15(11)29)4-6-13(28)27-14-16(30-22)18(32-24)20(34-26)19(33-25)17(14)31-23/h3-4,6-8,29H,5H2,1-2H3,(H,27,28)
InChIKeyKHJJPIJLRSWHKS-UHFFFAOYSA-N
XLogP9.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
CID 140735342
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 72776640
[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 122482995
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234
(Z)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-enamide
CID 55267922
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite?
The IUPAC name of [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite (CID 122483042) is [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite.
What is the SMILES notation for [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite?
The canonical SMILES for [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite is CC(C)=CCc1cc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc(F)c1O.
What is the InChIKey of [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite?
The InChIKey is KHJJPIJLRSWHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO2S5/c1-9(2)3-5-11-7-10(8-12(21)15(11)29)4-6-13(28)27-14-16(30-22)18(32-24)20(34-26)19(33-25)17(14)31-23/h3-4,6-8,29H,5H2,1-2H3,(H,27,28).
What are the key properties of [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite?
[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite has a molecular weight of 575.67 g/mol, XLogP of 9.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite is sourced from PubChem (CID 122483042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).