tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate

C25H31F3O5S — CID 58623251

IUPACtert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3O5S/c1-24(2,3)33-23(29)22(15-17-32-4)34(30,31)21-13-11-20(12-14-21)19-9-7-18(8-10-19)6-5-16-25(26,27)28/h7-14,22H,5-6,15-17H2,1-4H3
InChIKeyNPHULWONWWPXMN-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.76
Rot. Bonds10

About tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate

tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate (PubChem CID 58623251) has the molecular formula C25H31F3O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate
PubChem CID58623251
Molecular FormulaC25H31F3O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Nametert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3O5S/c1-24(2,3)33-23(29)22(15-17-32-4)34(30,31)21-13-11-20(12-14-21)19-9-7-18(8-10-19)6-5-16-25(26,27)28/h7-14,22H,5-6,15-17H2,1-4H3
InChIKeyNPHULWONWWPXMN-UHFFFAOYSA-N
XLogP5.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate?
The IUPAC name of tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate (CID 58623251) is tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate.
What is the SMILES notation for tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate?
The canonical SMILES for tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate is COCCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate?
The InChIKey is NPHULWONWWPXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O5S/c1-24(2,3)33-23(29)22(15-17-32-4)34(30,31)21-13-11-20(12-14-21)19-9-7-18(8-10-19)6-5-16-25(26,27)28/h7-14,22H,5-6,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate?
tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate has a molecular weight of 500.58 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate is sourced from PubChem (CID 58623251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).