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

C24H27F5O3S — CID 159831923

IUPACmethane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESC.C.C=CC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C22H19F5O3S.2CH4/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;2*1H4/t14-,21-;;/m1../s1
InChIKeyNNOKCWLTVDRFBA-RLQIWDDXSA-N
MW490.53 g/mol
LogP6.87
Rot. Bonds5

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

methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 159831923) has the molecular formula C24H27F5O3S and a molecular weight of 490.53 g/mol. Its IUPAC name is methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Namemethane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID159831923
Molecular FormulaC24H27F5O3S
Molecular Weight490.53 g/mol
Exact Mass490.16
IUPAC Namemethane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESC.C.C=CC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C22H19F5O3S.2CH4/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;2*1H4/t14-,21-;;/m1../s1
InChIKeyNNOKCWLTVDRFBA-RLQIWDDXSA-N
XLogP6.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.87
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 methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 159831923) is methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is C.C.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 methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is NNOKCWLTVDRFBA-RLQIWDDXSA-N. The full InChI is InChI=1S/C22H19F5O3S.2CH4/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;2*1H4/t14-,21-;;/m1../s1.
What are the key properties of methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 490.53 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 159831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).