(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol

C13H16F3NO3S — CID 107225150

IUPAC(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16F3NO3S/c1-9-11(13(14,15)16)5-2-6-12(9)21(19,20)17-7-3-4-10(18)8-17/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyYAZVCQKFZZMANK-JTQLQIEISA-N
MW323.34 g/mol
LogP2.16
Rot. Bonds2

About (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol

(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol (PubChem CID 107225150) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
PubChem CID107225150
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16F3NO3S/c1-9-11(13(14,15)16)5-2-6-12(9)21(19,20)17-7-3-4-10(18)8-17/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyYAZVCQKFZZMANK-JTQLQIEISA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 103576463
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-3-ol
CID 3867017
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The IUPAC name of (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol (CID 107225150) is (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol is Cc1c(C(F)(F)F)cccc1S(=O)(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The InChIKey is YAZVCQKFZZMANK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-11(13(14,15)16)5-2-6-12(9)21(19,20)17-7-3-4-10(18)8-17/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol has a molecular weight of 323.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol is sourced from PubChem (CID 107225150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).