ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate

C22H25F3O4S — CID 66940372

IUPACethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCCS(=O)(=O)c1cc(C(CC)C(=O)OCC)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O4S/c1-4-13-30(27,28)20-14-16(18(5-2)21(26)29-6-3)9-12-19(20)15-7-10-17(11-8-15)22(23,24)25/h7-12,14,18H,4-6,13H2,1-3H3
InChIKeyMJRVZMUDWAVLBN-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.61
Rot. Bonds8

About ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate

ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (PubChem CID 66940372) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
PubChem CID66940372
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Nameethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCCS(=O)(=O)c1cc(C(CC)C(=O)OCC)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O4S/c1-4-13-30(27,28)20-14-16(18(5-2)21(26)29-6-3)9-12-19(20)15-7-10-17(11-8-15)22(23,24)25/h7-12,14,18H,4-6,13H2,1-3H3
InChIKeyMJRVZMUDWAVLBN-UHFFFAOYSA-N
XLogP5.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The IUPAC name of ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (CID 66940372) is ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is CCCS(=O)(=O)c1cc(C(CC)C(=O)OCC)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The InChIKey is MJRVZMUDWAVLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-4-13-30(27,28)20-14-16(18(5-2)21(26)29-6-3)9-12-19(20)15-7-10-17(11-8-15)22(23,24)25/h7-12,14,18H,4-6,13H2,1-3H3.
What are the key properties of ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate has a molecular weight of 442.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is sourced from PubChem (CID 66940372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).