4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C25H17ClF3NO2S — CID 68939544

IUPAC4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCC=CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1Cl
InChIInChI=1S/C25H17ClF3NO2S/c1-2-13-33(31,32)23-10-9-17(15-22(23)26)16-5-3-6-18(14-16)19-11-12-30-24-20(19)7-4-8-21(24)25(27,28)29/h2-15H,1H3
InChIKeyZHDJDAQQKGLYFU-UHFFFAOYSA-N
MW487.93 g/mol
LogP7.55
Rot. Bonds4

About 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68939544) has the molecular formula C25H17ClF3NO2S and a molecular weight of 487.93 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68939544
Molecular FormulaC25H17ClF3NO2S
Molecular Weight487.93 g/mol
Exact Mass487.06
IUPAC Name4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCC=CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1Cl
InChIInChI=1S/C25H17ClF3NO2S/c1-2-13-33(31,32)23-10-9-17(15-22(23)26)16-5-3-6-18(14-16)19-11-12-30-24-20(19)7-4-8-21(24)25(27,28)29/h2-15H,1H3
InChIKeyZHDJDAQQKGLYFU-UHFFFAOYSA-N
XLogP7.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 68939544) is 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is CC=CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is ZHDJDAQQKGLYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3NO2S/c1-2-13-33(31,32)23-10-9-17(15-22(23)26)16-5-3-6-18(14-16)19-11-12-30-24-20(19)7-4-8-21(24)25(27,28)29/h2-15H,1H3.
What are the key properties of 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 487.93 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68939544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).