ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate

C25H28ClFO5S — CID 142175662

IUPACethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
SMILESC=CCc1ccc(F)cc1[C@]1(S(=O)(=O)c2ccc(Cl)cc2)CCC[C@@H](OCC(=O)OCC)C1
InChIInChI=1S/C25H28ClFO5S/c1-3-6-18-8-11-20(27)15-23(18)25(33(29,30)22-12-9-19(26)10-13-22)14-5-7-21(16-25)32-17-24(28)31-4-2/h3,8-13,15,21H,1,4-7,14,16-17H2,2H3/t21-,25+/m1/s1
InChIKeyZNQNJGJEFTZXQO-BWKNWUBXSA-N
MW495.01 g/mol
LogP5.40
Rot. Bonds9

About ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate

ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate (PubChem CID 142175662) has the molecular formula C25H28ClFO5S and a molecular weight of 495.01 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
PubChem CID142175662
Molecular FormulaC25H28ClFO5S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC Nameethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
SMILESC=CCc1ccc(F)cc1[C@]1(S(=O)(=O)c2ccc(Cl)cc2)CCC[C@@H](OCC(=O)OCC)C1
InChIInChI=1S/C25H28ClFO5S/c1-3-6-18-8-11-20(27)15-23(18)25(33(29,30)22-12-9-19(26)10-13-22)14-5-7-21(16-25)32-17-24(28)31-4-2/h3,8-13,15,21H,1,4-7,14,16-17H2,2H3/t21-,25+/m1/s1
InChIKeyZNQNJGJEFTZXQO-BWKNWUBXSA-N
XLogP5.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.01
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine
CID 142175653
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate?
The IUPAC name of ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate (CID 142175662) is ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate is C=CCc1ccc(F)cc1[C@]1(S(=O)(=O)c2ccc(Cl)cc2)CCC[C@@H](OCC(=O)OCC)C1.
What is the InChIKey of ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate?
The InChIKey is ZNQNJGJEFTZXQO-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H28ClFO5S/c1-3-6-18-8-11-20(27)15-23(18)25(33(29,30)22-12-9-19(26)10-13-22)14-5-7-21(16-25)32-17-24(28)31-4-2/h3,8-13,15,21H,1,4-7,14,16-17H2,2H3/t21-,25+/m1/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate?
ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate has a molecular weight of 495.01 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate is sourced from PubChem (CID 142175662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).