ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate

C18H15ClF2O5S — CID 91074155

IUPACethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1
InChIInChI=1S/C18H15ClF2O5S/c1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24/h4-10H,3H2,1-2H3
InChIKeyFIMVUNWQMFEVMA-UHFFFAOYSA-N
MW416.83 g/mol
LogP4.65
Rot. Bonds6

About ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate

ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 91074155) has the molecular formula C18H15ClF2O5S and a molecular weight of 416.83 g/mol. Its IUPAC name is ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
PubChem CID91074155
Molecular FormulaC18H15ClF2O5S
Molecular Weight416.83 g/mol
Exact Mass416.03
IUPAC Nameethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1
InChIInChI=1S/C18H15ClF2O5S/c1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24/h4-10H,3H2,1-2H3
InChIKeyFIMVUNWQMFEVMA-UHFFFAOYSA-N
XLogP4.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 59893514
ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 159588439
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;ethyl (E)-3-[4-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 158016710
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 167041738
ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 163489749
ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
CID 159932438
3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
CID 67455504
(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 118933332
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 67455817
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
CID 163648083

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 91074155) is ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1.
What is the InChIKey of ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate?
The InChIKey is FIMVUNWQMFEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2O5S/c1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate?
ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 416.83 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91074155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).