[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol

C23H20F3NO3S — CID 101256657

IUPAC[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20F3NO3S/c1-17-12-14-20(15-13-17)31(29,30)27-16-21(27,23(24,25)26)22(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,28H,16H2,1H3/t21-,27?/m0/s1
InChIKeyYIAFWZOKMXZVCK-LWAJAQLZSA-N
MW447.48 g/mol
LogP4.24
Rot. Bonds5

About [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol

[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol (PubChem CID 101256657) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol
PubChem CID101256657
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20F3NO3S/c1-17-12-14-20(15-13-17)31(29,30)27-16-21(27,23(24,25)26)22(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,28H,16H2,1H3/t21-,27?/m0/s1
InChIKeyYIAFWZOKMXZVCK-LWAJAQLZSA-N
XLogP4.24
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol (CID 101256657) is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol is Cc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol?
The InChIKey is YIAFWZOKMXZVCK-LWAJAQLZSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-17-12-14-20(15-13-17)31(29,30)27-16-21(27,23(24,25)26)22(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,28H,16H2,1H3/t21-,27?/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol?
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol has a molecular weight of 447.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-diphenylmethanol is sourced from PubChem (CID 101256657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).