ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate

C19H21FO4S — CID 66577988

IUPACethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21FO4S/c1-3-24-19(21)18(25(2,22)23)13-6-14-4-7-15(8-5-14)16-9-11-17(20)12-10-16/h4-5,7-12,18H,3,6,13H2,1-2H3
InChIKeyYTRLRVMERIXSDQ-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate

ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate (PubChem CID 66577988) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate
PubChem CID66577988
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Nameethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21FO4S/c1-3-24-19(21)18(25(2,22)23)13-6-14-4-7-15(8-5-14)16-9-11-17(20)12-10-16/h4-5,7-12,18H,3,6,13H2,1-2H3
InChIKeyYTRLRVMERIXSDQ-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate (CID 66577988) is ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate is CCOC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate?
The InChIKey is YTRLRVMERIXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO4S/c1-3-24-19(21)18(25(2,22)23)13-6-14-4-7-15(8-5-14)16-9-11-17(20)12-10-16/h4-5,7-12,18H,3,6,13H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate?
ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate has a molecular weight of 364.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoate is sourced from PubChem (CID 66577988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).