4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid

C11H18F2O4S — CID 84813124

IUPAC4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-8(2)3-4-10(9(14)15)7-18(16,17)6-5-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyBRSLKZINEDKYIF-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.95
Rot. Bonds4

About 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid

4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84813124) has the molecular formula C11H18F2O4S and a molecular weight of 284.32 g/mol. Its IUPAC name is 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID84813124
Molecular FormulaC11H18F2O4S
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-8(2)3-4-10(9(14)15)7-18(16,17)6-5-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyBRSLKZINEDKYIF-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid (CID 84813124) is 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid is CC(C)CCC1(C(=O)O)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is BRSLKZINEDKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4S/c1-8(2)3-4-10(9(14)15)7-18(16,17)6-5-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid?
4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(3-methylbutyl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84813124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).