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

C26H32F2O5S — CID 58623213

IUPACtert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H32F2O5S/c1-25(2,3)33-24(29)26(15-17-32-18-16-26)34(30,31)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-6-23(27)28/h7-14,23H,4-6,15-18H2,1-3H3
InChIKeyRVEUPEYSSYFCMC-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.61
Rot. Bonds8

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

tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623213) has the molecular formula C26H32F2O5S and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623213
Molecular FormulaC26H32F2O5S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Nametert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H32F2O5S/c1-25(2,3)33-24(29)26(15-17-32-18-16-26)34(30,31)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-6-23(27)28/h7-14,23H,4-6,15-18H2,1-3H3
InChIKeyRVEUPEYSSYFCMC-UHFFFAOYSA-N
XLogP5.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 58623213) is tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is RVEUPEYSSYFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O5S/c1-25(2,3)33-24(29)26(15-17-32-18-16-26)34(30,31)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-6-23(27)28/h7-14,23H,4-6,15-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.61, 8 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-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).