3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid

C7H10F2O4S — CID 84792116

IUPAC3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H10F2O4S/c1-6(5(10)11)2-3-14(12,13)4-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyJZRBQMUMKJQEGR-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.53
Rot. Bonds1

About 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid

3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84792116) has the molecular formula C7H10F2O4S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
PubChem CID84792116
Molecular FormulaC7H10F2O4S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H10F2O4S/c1-6(5(10)11)2-3-14(12,13)4-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyJZRBQMUMKJQEGR-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666
(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341066
(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070
2-(3,3-Difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87340192
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260
3,3-Dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 18374701
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid (CID 84792116) is 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid is CC1(C(=O)O)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is JZRBQMUMKJQEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4S/c1-6(5(10)11)2-3-14(12,13)4-7(6,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84792116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).