tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

C26H32F2O5S — CID 58623279

IUPACtert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)cc1
InChIInChI=1S/C26H32F2O5S/c1-24(2,3)33-23(29)26(15-17-32-18-16-26)34(30,31)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h5-12H,13-18H2,1-4H3
InChIKeyPTGXYQLYNALOBW-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623279) has the molecular formula C26H32F2O5S and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623279
Molecular FormulaC26H32F2O5S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Nametert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)cc1
InChIInChI=1S/C26H32F2O5S/c1-24(2,3)33-23(29)26(15-17-32-18-16-26)34(30,31)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h5-12H,13-18H2,1-4H3
InChIKeyPTGXYQLYNALOBW-UHFFFAOYSA-N
XLogP5.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 58623279) is tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is CC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is PTGXYQLYNALOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O5S/c1-24(2,3)33-23(29)26(15-17-32-18-16-26)34(30,31)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h5-12H,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.61, 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-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).