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

C26H31F3O5S — CID 90876562

IUPAC[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCO1
InChIInChI=1S/C26H31F3O5S/c1-25(2,3)23-17-21(14-16-33-23)24(30)34-35(31,32)22-12-10-20(11-13-22)19-8-6-18(7-9-19)5-4-15-26(27,28)29/h6-13,21,23H,4-5,14-17H2,1-3H3
InChIKeyGPYLVYSLAMCTLB-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.31
Rot. Bonds7

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

[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 90876562) has the molecular formula C26H31F3O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID90876562
Molecular FormulaC26H31F3O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCO1
InChIInChI=1S/C26H31F3O5S/c1-25(2,3)23-17-21(14-16-33-23)24(30)34-35(31,32)22-12-10-20(11-13-22)19-8-6-18(7-9-19)5-4-15-26(27,28)29/h6-13,21,23H,4-5,14-17H2,1-3H3
InChIKeyGPYLVYSLAMCTLB-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (CID 90876562) is [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCO1.
What is the InChIKey of [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is GPYLVYSLAMCTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O5S/c1-25(2,3)23-17-21(14-16-33-23)24(30)34-35(31,32)22-12-10-20(11-13-22)19-8-6-18(7-9-19)5-4-15-26(27,28)29/h6-13,21,23H,4-5,14-17H2,1-3H3.
What are the key properties of [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 90876562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).