trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one

C24H29ClF2O4SSi — CID 59676651

IUPACtrans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C24H29ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyAWJBYNWGYHYTNF-BXKMTCNYSA-N
MW515.09 g/mol
LogP6.01
Rot. Bonds8

About trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one

trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (PubChem CID 59676651) has the molecular formula C24H29ClF2O4SSi and a molecular weight of 515.09 g/mol. Its IUPAC name is trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
PubChem CID59676651
Molecular FormulaC24H29ClF2O4SSi
Molecular Weight515.09 g/mol
Exact Mass514.12
IUPAC Nametrans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C24H29ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyAWJBYNWGYHYTNF-BXKMTCNYSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-phenyl)-2-oxo-cyclohexanecarboxylic acid methyl ester
CID 44400710
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413805
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413753
Methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
CID 59016471
Ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetate
CID 16097622
4-[4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-cyclohexyl]-2-ethyl-2-methanesulfonyl-butyric Acid Ethyl Ester
CID 21048980
Ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate
CID 21048981
4-[4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-cyclohexyl]-2-methanesulfonyl-butyric Acid Ethyl Ester
CID 21048985
Ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
CID 23590956
ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 24875524

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (CID 59676651) is trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is C[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O.
What is the InChIKey of trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The InChIKey is AWJBYNWGYHYTNF-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H29ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one has a molecular weight of 515.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 59676651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).