3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid

C28H24F3NO4S — CID 66586628

IUPAC3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)O)c1-c1cccc(-c2c(C(C)C)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C28H24F3NO4S/c1-4-37(35,36)23-13-7-11-20(27(33)34)25(23)18-9-5-8-17(14-18)24-19-10-6-12-22(28(29,30)31)26(19)32-15-21(24)16(2)3/h5-16H,4H2,1-3H3,(H,33,34)
InChIKeyGZHHUOVJUODFFL-UHFFFAOYSA-N
MW527.56 g/mol
LogP7.20
Rot. Bonds6

About 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid

3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid (PubChem CID 66586628) has the molecular formula C28H24F3NO4S and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
PubChem CID66586628
Molecular FormulaC28H24F3NO4S
Molecular Weight527.56 g/mol
Exact Mass527.14
IUPAC Name3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)O)c1-c1cccc(-c2c(C(C)C)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C28H24F3NO4S/c1-4-37(35,36)23-13-7-11-20(27(33)34)25(23)18-9-5-8-17(14-18)24-19-10-6-12-22(28(29,30)31)26(19)32-15-21(24)16(2)3/h5-16H,4H2,1-3H3,(H,33,34)
InChIKeyGZHHUOVJUODFFL-UHFFFAOYSA-N
XLogP7.20
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid (CID 66586628) is 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid is CCS(=O)(=O)c1cccc(C(=O)O)c1-c1cccc(-c2c(C(C)C)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The InChIKey is GZHHUOVJUODFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4S/c1-4-37(35,36)23-13-7-11-20(27(33)34)25(23)18-9-5-8-17(14-18)24-19-10-6-12-22(28(29,30)31)26(19)32-15-21(24)16(2)3/h5-16H,4H2,1-3H3,(H,33,34).
What are the key properties of 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid has a molecular weight of 527.56 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[3-[3-propan-2-yl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 66586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).