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

C26H29F5O5S — CID 58623053

IUPACtert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31/h4-11H,12-17H2,1-3H3
InChIKeyYRBJNGMUHAAXCO-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.15
Rot. Bonds7

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

tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623053) has the molecular formula C26H29F5O5S and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623053
Molecular FormulaC26H29F5O5S
Molecular Weight548.57 g/mol
Exact Mass548.17
IUPAC Nametert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31/h4-11H,12-17H2,1-3H3
InChIKeyYRBJNGMUHAAXCO-UHFFFAOYSA-N
XLogP6.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 58623053) is tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is YRBJNGMUHAAXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31/h4-11H,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 6.15, 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-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).