(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

C24H27F3O4S — CID 58291953

IUPAC(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESO=C(C[C@H](CO)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3O4S/c25-24(26,27)21-10-12-22(13-11-21)32(30,31)16-17-6-8-19(9-7-17)23(29)14-20(15-28)18-4-2-1-3-5-18/h1-5,10-13,17,19-20,28H,6-9,14-16H2/t17?,19?,20-/m1/s1
InChIKeyASGGUHKGLZQHSE-LYBXBRPPSA-N
MW468.54 g/mol
LogP5.02
Rot. Bonds8

About (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (PubChem CID 58291953) has the molecular formula C24H27F3O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
PubChem CID58291953
Molecular FormulaC24H27F3O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESO=C(C[C@H](CO)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3O4S/c25-24(26,27)21-10-12-22(13-11-21)32(30,31)16-17-6-8-19(9-7-17)23(29)14-20(15-28)18-4-2-1-3-5-18/h1-5,10-13,17,19-20,28H,6-9,14-16H2/t17?,19?,20-/m1/s1
InChIKeyASGGUHKGLZQHSE-LYBXBRPPSA-N
XLogP5.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (CID 58291953) is (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is O=C(C[C@H](CO)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The InChIKey is ASGGUHKGLZQHSE-LYBXBRPPSA-N. The full InChI is InChI=1S/C24H27F3O4S/c25-24(26,27)21-10-12-22(13-11-21)32(30,31)16-17-6-8-19(9-7-17)23(29)14-20(15-28)18-4-2-1-3-5-18/h1-5,10-13,17,19-20,28H,6-9,14-16H2/t17?,19?,20-/m1/s1.
What are the key properties of (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one has a molecular weight of 468.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is sourced from PubChem (CID 58291953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).