[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate

C17H25F3O7S — CID 71249960

IUPAC[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate
SMILESCCOC(=O)C(C(C)=O)S(=O)(=O)C(F)(F)C(F)CCOC(=O)C1CCCCC1
InChIInChI=1S/C17H25F3O7S/c1-3-26-16(23)14(11(2)21)28(24,25)17(19,20)13(18)9-10-27-15(22)12-7-5-4-6-8-12/h12-14H,3-10H2,1-2H3
InChIKeyTUTHFTXKZFSMFG-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.37
Rot. Bonds10

About [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate

[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate (PubChem CID 71249960) has the molecular formula C17H25F3O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate
PubChem CID71249960
Molecular FormulaC17H25F3O7S
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate
SMILESCCOC(=O)C(C(C)=O)S(=O)(=O)C(F)(F)C(F)CCOC(=O)C1CCCCC1
InChIInChI=1S/C17H25F3O7S/c1-3-26-16(23)14(11(2)21)28(24,25)17(19,20)13(18)9-10-27-15(22)12-7-5-4-6-8-12/h12-14H,3-10H2,1-2H3
InChIKeyTUTHFTXKZFSMFG-UHFFFAOYSA-N
XLogP2.37
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate?
The IUPAC name of [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate (CID 71249960) is [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate is CCOC(=O)C(C(C)=O)S(=O)(=O)C(F)(F)C(F)CCOC(=O)C1CCCCC1.
What is the InChIKey of [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate?
The InChIKey is TUTHFTXKZFSMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O7S/c1-3-26-16(23)14(11(2)21)28(24,25)17(19,20)13(18)9-10-27-15(22)12-7-5-4-6-8-12/h12-14H,3-10H2,1-2H3.
What are the key properties of [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate?
[4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate has a molecular weight of 430.44 g/mol, XLogP of 2.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate is sourced from PubChem (CID 71249960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).