4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate

C13H23F3O8S3 — CID 89393871

IUPAC4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O8S3/c1-5-12(2,3)10(17)24-8-6-7-9-26(20,21)11(25(4,18)19)27(22,23)13(14,15)16/h11H,5-9H2,1-4H3
InChIKeyLXKJXOZARMBPFB-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.42
Rot. Bonds10

About 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate

4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate (PubChem CID 89393871) has the molecular formula C13H23F3O8S3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate
PubChem CID89393871
Molecular FormulaC13H23F3O8S3
Molecular Weight460.51 g/mol
Exact Mass460.05
IUPAC Name4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O8S3/c1-5-12(2,3)10(17)24-8-6-7-9-26(20,21)11(25(4,18)19)27(22,23)13(14,15)16/h11H,5-9H2,1-4H3
InChIKeyLXKJXOZARMBPFB-UHFFFAOYSA-N
XLogP1.42
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate?
The IUPAC name of 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate (CID 89393871) is 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate?
The InChIKey is LXKJXOZARMBPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O8S3/c1-5-12(2,3)10(17)24-8-6-7-9-26(20,21)11(25(4,18)19)27(22,23)13(14,15)16/h11H,5-9H2,1-4H3.
What are the key properties of 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate?
4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate has a molecular weight of 460.51 g/mol, XLogP of 1.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).