3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol

C13H18F3NO3S — CID 10568061

IUPAC3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](c1ccccc1S(=O)(=O)CC(O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H18F3NO3S/c1-9(17(2)3)10-6-4-5-7-11(10)21(19,20)8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1
InChIKeyIIRQULOHFBXPGZ-QHGLUPRGSA-N
MW325.35 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol

3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol (PubChem CID 10568061) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol
PubChem CID10568061
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](c1ccccc1S(=O)(=O)CC(O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H18F3NO3S/c1-9(17(2)3)10-6-4-5-7-11(10)21(19,20)8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1
InChIKeyIIRQULOHFBXPGZ-QHGLUPRGSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol (CID 10568061) is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol is C[C@@H](c1ccccc1S(=O)(=O)CC(O)C(F)(F)F)N(C)C.
What is the InChIKey of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is IIRQULOHFBXPGZ-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(17(2)3)10-6-4-5-7-11(10)21(19,20)8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1.
What are the key properties of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol?
3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 325.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfonyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10568061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).