ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate

C20H20F2O4S — CID 67305208

IUPACethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H20F2O4S/c1-2-26-20(23)18(11-14-3-6-15(21)12-19(14)22)13-4-7-16(8-5-13)27(24,25)17-9-10-17/h3-8,12,17-18H,2,9-11H2,1H3
InChIKeyPBGSXUDUUDDKDK-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.79
Rot. Bonds7

About ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate

ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate (PubChem CID 67305208) has the molecular formula C20H20F2O4S and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate
PubChem CID67305208
Molecular FormulaC20H20F2O4S
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H20F2O4S/c1-2-26-20(23)18(11-14-3-6-15(21)12-19(14)22)13-4-7-16(8-5-13)27(24,25)17-9-10-17/h3-8,12,17-18H,2,9-11H2,1H3
InChIKeyPBGSXUDUUDDKDK-UHFFFAOYSA-N
XLogP3.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate (CID 67305208) is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate is CCOC(=O)C(Cc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate?
The InChIKey is PBGSXUDUUDDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O4S/c1-2-26-20(23)18(11-14-3-6-15(21)12-19(14)22)13-4-7-16(8-5-13)27(24,25)17-9-10-17/h3-8,12,17-18H,2,9-11H2,1H3.
What are the key properties of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate?
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate has a molecular weight of 394.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 67305208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).