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

C18H18F3NO3S — CID 101256656

IUPAC1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(C)(O)c2ccccc2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-17(22,18(19,20)21)16(2,23)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/t16?,17-,22?/m0/s1
InChIKeyOQDQWFJBHCHDOP-JQHMZKTJSA-N
MW385.41 g/mol
LogP3.21
Rot. Bonds4

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

1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol (PubChem CID 101256656) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol
PubChem CID101256656
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(C)(O)c2ccccc2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-17(22,18(19,20)21)16(2,23)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/t16?,17-,22?/m0/s1
InChIKeyOQDQWFJBHCHDOP-JQHMZKTJSA-N
XLogP3.21
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.21
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 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol?
The IUPAC name of 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol (CID 101256656) is 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol.
What is the SMILES notation for 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol?
The canonical SMILES for 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol is Cc1ccc(S(=O)(=O)N2C[C@@]2(C(F)(F)F)C(C)(O)c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol?
The InChIKey is OQDQWFJBHCHDOP-JQHMZKTJSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-17(22,18(19,20)21)16(2,23)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/t16?,17-,22?/m0/s1.
What are the key properties of 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol?
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol has a molecular weight of 385.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-1-phenylethanol is sourced from PubChem (CID 101256656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).