1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol

C17H17F3O2S — CID 166447697

IUPAC1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O2S/c1-12-3-7-14(8-4-12)16(21,17(18,19)20)11-23(22)15-9-5-13(2)6-10-15/h3-10,21H,11H2,1-2H3
InChIKeyFAVOEWHVIGHWRM-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.86
Rot. Bonds4

About 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol

1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol (PubChem CID 166447697) has the molecular formula C17H17F3O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
PubChem CID166447697
Molecular FormulaC17H17F3O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O2S/c1-12-3-7-14(8-4-12)16(21,17(18,19)20)11-23(22)15-9-5-13(2)6-10-15/h3-10,21H,11H2,1-2H3
InChIKeyFAVOEWHVIGHWRM-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[3,3,3-trifluoro-2-hydroxy-2-(4-methoxyphenyl)propyl]sulfinylphenyl]acetamide
CID 166447687
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
3-cyclopentyl-1,1,1-trifluoro-2-(4-methylphenyl)propan-2-ol
CID 158449287
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate
CID 134471715
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
1-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methylprop-1-enyl]sulfinylbenzene
CID 139250759
1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene
CID 101168371
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol (CID 166447697) is 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol is Cc1ccc(S(=O)CC(O)(c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The InChIKey is FAVOEWHVIGHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2S/c1-12-3-7-14(8-4-12)16(21,17(18,19)20)11-23(22)15-9-5-13(2)6-10-15/h3-10,21H,11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol has a molecular weight of 342.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol is sourced from PubChem (CID 166447697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).