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

C17H16F3NO3S — CID 11474202

IUPAC[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10,15,22H,11H2,1H3/t15?,16-,21?/m0/s1
InChIKeyUBGITFPJMBWKKM-TZQQIIETSA-N
MW371.38 g/mol
LogP3.03
Rot. Bonds4

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

[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol (PubChem CID 11474202) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol
PubChem CID11474202
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10,15,22H,11H2,1H3/t15?,16-,21?/m0/s1
InChIKeyUBGITFPJMBWKKM-TZQQIIETSA-N
XLogP3.03
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.03
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]-phenylmethanol?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol (CID 11474202) is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol is Cc1ccc(S(=O)(=O)N2C[C@]2(C(O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol?
The InChIKey is UBGITFPJMBWKKM-TZQQIIETSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10,15,22H,11H2,1H3/t15?,16-,21?/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol?
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol has a molecular weight of 371.38 g/mol, XLogP of 3.03, 4 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]-phenylmethanol is sourced from PubChem (CID 11474202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).