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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Related Compounds

3-ethyl-1,1-dioxothiane-3-carboxylic acid
CID 84779128
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
4-(2,2-difluoropropyl)azepane-4-carboxylic acid
CID 115032512
1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
CID 114497614
3-(2,2-difluoropropyl)-1,1-dioxothiolan-3-amine
CID 115028281
1-(fluoromethyl)cycloheptane-1-carboxylic acid
CID 84766672
1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
CID 114497612
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylic acid
CID 112590761
1-[(1-carboxycyclopentyl)methyl]cyclopentane-1-carboxylic acid
CID 19091044
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576
1-(1,1-difluoroethyl)cyclopentane-1-carboxylic acid
CID 84767538

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).