(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

C10H12F3NO3S — CID 114243940

IUPAC(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESNC[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)7-2-1-3-9(4-7)18(16,17)6-8(15)5-14/h1-4,8,15H,5-6,14H2/t8-/m0/s1
InChIKeyZLLCKJGYSHLLEU-QMMMGPOBSA-N
MW283.27 g/mol
LogP0.80
Rot. Bonds4

About (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (PubChem CID 114243940) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
PubChem CID114243940
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESNC[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)7-2-1-3-9(4-7)18(16,17)6-8(15)5-14/h1-4,8,15H,5-6,14H2/t8-/m0/s1
InChIKeyZLLCKJGYSHLLEU-QMMMGPOBSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-3-(methylsulfanylmethyl)benzenesulfonamide
CID 71688879
4-Methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 76417291
(Z)-3-fluoro-4-(m-tolylsulfonyl)but-2-en-1-amine
CID 146317752
1-Amino-3-(benzenesulfonyl)propan-2-ol
CID 79022065
4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide
CID 56837207
4-fluoro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 24319583
N-(2-hydroxypropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 43394394
N-(2-hydroxy-2-methyl-3-(methylthio)propyl)-3-(trifluoromethyl)benzenesulfonamide
CID 71787222
3-[3-(Trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
2-[3-(Trifluoromethyl)phenyl]sulfonylethanol
CID 2760766
2-Amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 228806
2-[3-(Trifluoromethyl)phenyl]sulfonylethanamine
CID 58684070

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The IUPAC name of (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (CID 114243940) is (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is NC[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The InChIKey is ZLLCKJGYSHLLEU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)7-2-1-3-9(4-7)18(16,17)6-8(15)5-14/h1-4,8,15H,5-6,14H2/t8-/m0/s1.
What are the key properties of (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol has a molecular weight of 283.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 114243940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).