tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

C26H31F3O5S — CID 58623165

IUPACtert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H31F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29/h6-13H,4-5,14-18H2,1-3H3
InChIKeyNJRNIQIVIBYZJD-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623165) has the molecular formula C26H31F3O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623165
Molecular FormulaC26H31F3O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Nametert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H31F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29/h6-13H,4-5,14-18H2,1-3H3
InChIKeyNJRNIQIVIBYZJD-UHFFFAOYSA-N
XLogP5.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 58623165) is tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is NJRNIQIVIBYZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29/h6-13H,4-5,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).