3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid

C9H14F2O4S — CID 115047747

IUPAC3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(F)(F)CC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F2O4S/c1-8(10,11)5-9(7(12)13)3-2-4-16(14,15)6-9/h2-6H2,1H3,(H,12,13)
InChIKeyLKSAWJYOHCRIKS-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.31
Rot. Bonds3

About 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid

3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 115047747) has the molecular formula C9H14F2O4S and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID115047747
Molecular FormulaC9H14F2O4S
Molecular Weight256.27 g/mol
Exact Mass256.06
IUPAC Name3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(F)(F)CC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F2O4S/c1-8(10,11)5-9(7(12)13)3-2-4-16(14,15)6-9/h2-6H2,1H3,(H,12,13)
InChIKeyLKSAWJYOHCRIKS-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid (CID 115047747) is 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid is CC(F)(F)CC1(C(=O)O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is LKSAWJYOHCRIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4S/c1-8(10,11)5-9(7(12)13)3-2-4-16(14,15)6-9/h2-6H2,1H3,(H,12,13).
What are the key properties of 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid?
3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 256.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 115047747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).