trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

C22H19F5O3S — CID 58000307

IUPACtrans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESC=CC[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C22H19F5O3S/c1-2-3-14-13-21(11-10-20(14)28,18-12-16(23)6-9-19(18)24)31(29,30)17-7-4-15(5-8-17)22(25,26)27/h2,4-9,12,14H,1,3,10-11,13H2/t14-,21-/m0/s1
InChIKeyIOVVXODKFDARNY-QKKBWIMNSA-N
MW458.45 g/mol
LogP5.60
Rot. Bonds5

About trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 58000307) has the molecular formula C22H19F5O3S and a molecular weight of 458.45 g/mol. Its IUPAC name is trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID58000307
Molecular FormulaC22H19F5O3S
Molecular Weight458.45 g/mol
Exact Mass458.10
IUPAC Nametrans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESC=CC[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C22H19F5O3S/c1-2-3-14-13-21(11-10-20(14)28,18-12-16(23)6-9-19(18)24)31(29,30)17-7-4-15(5-8-17)22(25,26)27/h2,4-9,12,14H,1,3,10-11,13H2/t14-,21-/m0/s1
InChIKeyIOVVXODKFDARNY-QKKBWIMNSA-N
XLogP5.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 58000307) is trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is C=CC[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is IOVVXODKFDARNY-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H19F5O3S/c1-2-3-14-13-21(11-10-20(14)28,18-12-16(23)6-9-19(18)24)31(29,30)17-7-4-15(5-8-17)22(25,26)27/h2,4-9,12,14H,1,3,10-11,13H2/t14-,21-/m0/s1.
What are the key properties of trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 458.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 58000307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).