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

C22H25F3O4S — CID 58150542

IUPACethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H25F3O4S/c1-5-18(21(26)29-6-2)16-9-12-19(20(13-16)30(27,28)14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3
InChIKeyAUTGRFGXAXJHHQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.61
Rot. Bonds7

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

ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (PubChem CID 58150542) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
PubChem CID58150542
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Nameethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H25F3O4S/c1-5-18(21(26)29-6-2)16-9-12-19(20(13-16)30(27,28)14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3
InChIKeyAUTGRFGXAXJHHQ-UHFFFAOYSA-N
XLogP5.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

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CID 129748480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The IUPAC name of ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (CID 58150542) is ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(S(=O)(=O)C(C)C)c1.
What is the InChIKey of ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The InChIKey is AUTGRFGXAXJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-5-18(21(26)29-6-2)16-9-12-19(20(13-16)30(27,28)14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate has a molecular weight of 442.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is sourced from PubChem (CID 58150542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).