[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid

C25H17F6NO2S — CID 174583269

IUPAC[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1c(CS(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C25H17F6NO2S/c1-14-12-32-23-18(8-5-9-19(23)24(26,27)28)20(14)21-16(13-35(33)34)10-11-17(22(21)25(29,30)31)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34)
InChIKeyQBQCKNPCSCRYQN-UHFFFAOYSA-N
MW509.47 g/mol
LogP7.64
Rot. Bonds4

About [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid

[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 174583269) has the molecular formula C25H17F6NO2S and a molecular weight of 509.47 g/mol. Its IUPAC name is [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID174583269
Molecular FormulaC25H17F6NO2S
Molecular Weight509.47 g/mol
Exact Mass509.09
IUPAC Name[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1c(CS(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C25H17F6NO2S/c1-14-12-32-23-18(8-5-9-19(23)24(26,27)28)20(14)21-16(13-35(33)34)10-11-17(22(21)25(29,30)31)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34)
InChIKeyQBQCKNPCSCRYQN-UHFFFAOYSA-N
XLogP7.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenol
CID 66913968
[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate
CID 174598824
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 68979150
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
(3-methylthiophen-2-yl)-[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 66914336
2-[4-(3-hydroxyphenyl)-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202387
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 68876653

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid (CID 174583269) is [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1c(CS(=O)O)ccc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The InChIKey is QBQCKNPCSCRYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO2S/c1-14-12-32-23-18(8-5-9-19(23)24(26,27)28)20(14)21-16(13-35(33)34)10-11-17(22(21)25(29,30)31)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34).
What are the key properties of [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 509.47 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).