[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate

C26H29F5O5S — CID 91353542

IUPAC[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCO1
InChIInChI=1S/C26H29F5O5S/c1-24(2,3)22-16-20(13-15-35-22)23(32)36-37(33,34)21-10-8-19(9-11-21)18-6-4-17(5-7-18)12-14-25(27,28)26(29,30)31/h4-11,20,22H,12-16H2,1-3H3
InChIKeyWTYQMBUURQLNSP-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.56
Rot. Bonds7

About [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate

[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 91353542) has the molecular formula C26H29F5O5S and a molecular weight of 548.57 g/mol. Its IUPAC name is [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID91353542
Molecular FormulaC26H29F5O5S
Molecular Weight548.57 g/mol
Exact Mass548.17
IUPAC Name[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCO1
InChIInChI=1S/C26H29F5O5S/c1-24(2,3)22-16-20(13-15-35-22)23(32)36-37(33,34)21-10-8-19(9-11-21)18-6-4-17(5-7-18)12-14-25(27,28)26(29,30)31/h4-11,20,22H,12-16H2,1-3H3
InChIKeyWTYQMBUURQLNSP-UHFFFAOYSA-N
XLogP6.56
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 ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (CID 91353542) is [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCO1.
What is the InChIKey of [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is WTYQMBUURQLNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O5S/c1-24(2,3)22-16-20(13-15-35-22)23(32)36-37(33,34)21-10-8-19(9-11-21)18-6-4-17(5-7-18)12-14-25(27,28)26(29,30)31/h4-11,20,22H,12-16H2,1-3H3.
What are the key properties of [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 91353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).