ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate

C22H29F3O7S — CID 102073052

IUPACditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)=C(CCCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H29F3O7S/c1-20(2,3)30-18(26)17(19(27)31-21(4,5)6)16(32-33(28,29)22(23,24)25)14-10-13-15-11-8-7-9-12-15/h7-9,11-12H,10,13-14H2,1-6H3
InChIKeyQOUAWOJRYDLRLX-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.81
Rot. Bonds8

About ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate

ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate (PubChem CID 102073052) has the molecular formula C22H29F3O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate
PubChem CID102073052
Molecular FormulaC22H29F3O7S
Molecular Weight494.53 g/mol
Exact Mass494.16
IUPAC Nameditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)=C(CCCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H29F3O7S/c1-20(2,3)30-18(26)17(19(27)31-21(4,5)6)16(32-33(28,29)22(23,24)25)14-10-13-15-11-8-7-9-12-15/h7-9,11-12H,10,13-14H2,1-6H3
InChIKeyQOUAWOJRYDLRLX-UHFFFAOYSA-N
XLogP4.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate?
The IUPAC name of ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate (CID 102073052) is ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate.
What is the SMILES notation for ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate?
The canonical SMILES for ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)=C(CCCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate?
The InChIKey is QOUAWOJRYDLRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O7S/c1-20(2,3)30-18(26)17(19(27)31-21(4,5)6)16(32-33(28,29)22(23,24)25)14-10-13-15-11-8-7-9-12-15/h7-9,11-12H,10,13-14H2,1-6H3.
What are the key properties of ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate?
ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate has a molecular weight of 494.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-phenyl-1-(trifluoromethylsulfonyloxy)butylidene]propanedioate is sourced from PubChem (CID 102073052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).