3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one

About 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one

3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one (PubChem CID 10529902) has the molecular formula C25H38F3NO3SSi and a molecular weight of 517.73 g/mol. Its IUPAC name is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name	3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
PubChem CID	10529902
Molecular Formula	C25H38F3NO3SSi
Molecular Weight	517.73 g/mol
Exact Mass	517.23
IUPAC Name	3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
SMILES	CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=S(=O)(CC1=CC(=O)CCC1)c1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C25H38F3NO3SSi/c1-18(2)23(16-32-34(6,7)24(3,4)5)29-33(31,17-19-9-8-10-21(30)15-19)22-13-11-20(12-14-22)25(26,27)28/h11-15,18,23H,8-10,16-17H2,1-7H3/t23-,33?/m0/s1
InChIKey	HWAPICXOYBBCLG-SBYCOZGSSA-N
XLogP	7.26
TPSA	55.73 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?

The IUPAC name of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one (CID 10529902) is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one.

What is the SMILES notation for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?

The canonical SMILES for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one is CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=S(=O)(CC1=CC(=O)CCC1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?

The InChIKey is HWAPICXOYBBCLG-SBYCOZGSSA-N. The full InChI is InChI=1S/C25H38F3NO3SSi/c1-18(2)23(16-32-34(6,7)24(3,4)5)29-33(31,17-19-9-8-10-21(30)15-19)22-13-11-20(12-14-22)25(26,27)28/h11-15,18,23H,8-10,16-17H2,1-7H3/t23-,33?/m0/s1.

What are the key properties of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?

3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one has a molecular weight of 517.73 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10529902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).