8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C32H31F7NO5PS2 — CID 10283805

IUPAC8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)P(=O)(CC(F)(F)F)CC(F)(F)F)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H31F7NO5PS2/c1-29(2,48(4,44)45)25-16-23-9-6-14-40-28(23)27(17-25)22-8-5-7-21(15-22)18-30(33,24-10-12-26(13-11-24)47(3,42)43)46(41,19-31(34,35)36)20-32(37,38)39/h5-17H,18-20H2,1-4H3
InChIKeyHBNUFEADRWRORD-UHFFFAOYSA-N
MW737.70 g/mol
LogP8.44
Rot. Bonds10

About 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10283805) has the molecular formula C32H31F7NO5PS2 and a molecular weight of 737.70 g/mol. Its IUPAC name is 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10283805
Molecular FormulaC32H31F7NO5PS2
Molecular Weight737.70 g/mol
Exact Mass737.13
IUPAC Name8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)P(=O)(CC(F)(F)F)CC(F)(F)F)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H31F7NO5PS2/c1-29(2,48(4,44)45)25-16-23-9-6-14-40-28(23)27(17-25)22-8-5-7-21(15-22)18-30(33,24-10-12-26(13-11-24)47(3,42)43)46(41,19-31(34,35)36)20-32(37,38)39/h5-17H,18-20H2,1-4H3
InChIKeyHBNUFEADRWRORD-UHFFFAOYSA-N
XLogP8.44
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10283805) is 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)P(=O)(CC(F)(F)F)CC(F)(F)F)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is HBNUFEADRWRORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F7NO5PS2/c1-29(2,48(4,44)45)25-16-23-9-6-14-40-28(23)27(17-25)22-8-5-7-21(15-22)18-30(33,24-10-12-26(13-11-24)47(3,42)43)46(41,19-31(34,35)36)20-32(37,38)39/h5-17H,18-20H2,1-4H3.
What are the key properties of 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 737.70 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10283805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).