methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate

C25H28ClFO4S — CID 142175616

IUPACmethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
SMILESC=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(CCC(=O)OC)CC1
InChIInChI=1S/C25H28ClFO4S/c1-3-4-19-6-9-21(27)17-23(19)25(32(29,30)22-10-7-20(26)8-11-22)15-13-18(14-16-25)5-12-24(28)31-2/h3,6-11,17-18H,1,4-5,12-16H2,2H3
InChIKeyUKKDJAATSYROIG-UHFFFAOYSA-N
MW479.01 g/mol
LogP6.02
Rot. Bonds8

About methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate

methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate (PubChem CID 142175616) has the molecular formula C25H28ClFO4S and a molecular weight of 479.01 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
PubChem CID142175616
Molecular FormulaC25H28ClFO4S
Molecular Weight479.01 g/mol
Exact Mass478.14
IUPAC Namemethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
SMILESC=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(CCC(=O)OC)CC1
InChIInChI=1S/C25H28ClFO4S/c1-3-4-19-6-9-21(27)17-23(19)25(32(29,30)22-10-7-20(26)8-11-22)15-13-18(14-16-25)5-12-24(28)31-2/h3,6-11,17-18H,1,4-5,12-16H2,2H3
InChIKeyUKKDJAATSYROIG-UHFFFAOYSA-N
XLogP6.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate (CID 142175616) is methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate is C=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate?
The InChIKey is UKKDJAATSYROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFO4S/c1-3-4-19-6-9-21(27)17-23(19)25(32(29,30)22-10-7-20(26)8-11-22)15-13-18(14-16-25)5-12-24(28)31-2/h3,6-11,17-18H,1,4-5,12-16H2,2H3.
What are the key properties of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate?
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate has a molecular weight of 479.01 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate is sourced from PubChem (CID 142175616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).