ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate

C23H21FO4S — CID 12831606

IUPACethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)c(F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21FO4S/c1-3-28-23(25)22(29(26,27)19-12-9-16(2)10-13-19)18-11-14-20(21(24)15-18)17-7-5-4-6-8-17/h4-15,22H,3H2,1-2H3
InChIKeyHBFQTQIOJDPUSY-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate

ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate (PubChem CID 12831606) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
PubChem CID12831606
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)c(F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21FO4S/c1-3-28-23(25)22(29(26,27)19-12-9-16(2)10-13-19)18-11-14-20(21(24)15-18)17-7-5-4-6-8-17/h4-15,22H,3H2,1-2H3
InChIKeyHBFQTQIOJDPUSY-UHFFFAOYSA-N
XLogP4.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate (CID 12831606) is ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate is CCOC(=O)C(c1ccc(-c2ccccc2)c(F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is HBFQTQIOJDPUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-3-28-23(25)22(29(26,27)19-12-9-16(2)10-13-19)18-11-14-20(21(24)15-18)17-7-5-4-6-8-17/h4-15,22H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate?
ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 412.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 12831606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).