4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid

C8H10F4O4S — CID 84811371

IUPAC4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H10F4O4S/c9-5-1-2-17(15,16)4-7(5,6(13)14)3-8(10,11)12/h5H,1-4H2,(H,13,14)
InChIKeySHWKMPCEJKNTCS-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.17
Rot. Bonds2

About 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid

4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (PubChem CID 84811371) has the molecular formula C8H10F4O4S and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
PubChem CID84811371
Molecular FormulaC8H10F4O4S
Molecular Weight278.22 g/mol
Exact Mass278.02
IUPAC Name4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H10F4O4S/c9-5-1-2-17(15,16)4-7(5,6(13)14)3-8(10,11)12/h5H,1-4H2,(H,13,14)
InChIKeySHWKMPCEJKNTCS-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
2-(1,1-Dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
CID 79425104
2-(1,1-Dioxothiolan-3-yl)-4,4-difluorobutanoic acid
CID 79425653
4-(Fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 83820760

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The IUPAC name of 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (CID 84811371) is 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1F.
What is the InChIKey of 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The InChIKey is SHWKMPCEJKNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F4O4S/c9-5-1-2-17(15,16)4-7(5,6(13)14)3-8(10,11)12/h5H,1-4H2,(H,13,14).
What are the key properties of 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84811371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).