(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C21H19F3O3S — CID 102507946

IUPAC(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3O3S/c1-14-2-8-18(9-3-14)28(27)13-20(26)11-10-17(25)12-19(20)15-4-6-16(7-5-15)21(22,23)24/h2-11,19,26H,12-13H2,1H3/t19-,20+,28?/m1/s1
InChIKeyXXDUKJZIBCTBKR-FARGSTTKSA-N
MW408.44 g/mol
LogP4.17
Rot. Bonds4

About (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 102507946) has the molecular formula C21H19F3O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID102507946
Molecular FormulaC21H19F3O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3O3S/c1-14-2-8-18(9-3-14)28(27)13-20(26)11-10-17(25)12-19(20)15-4-6-16(7-5-15)21(22,23)24/h2-11,19,26H,12-13H2,1H3/t19-,20+,28?/m1/s1
InChIKeyXXDUKJZIBCTBKR-FARGSTTKSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 42598559
4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
cis-(1R,2R)-4,4-diethyl-2-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 134950018
2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416633
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447697
(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione
CID 177426381
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991718
2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
CID 123617069
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 102507946) is (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is Cc1ccc(S(=O)C[C@@]2(O)C=CC(=O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is XXDUKJZIBCTBKR-FARGSTTKSA-N. The full InChI is InChI=1S/C21H19F3O3S/c1-14-2-8-18(9-3-14)28(27)13-20(26)11-10-17(25)12-19(20)15-4-6-16(7-5-15)21(22,23)24/h2-11,19,26H,12-13H2,1H3/t19-,20+,28?/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
(4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 408.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-4-[(4-methylphenyl)sulfinylmethyl]-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 102507946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).