2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid

C7H10F2O4S — CID 84792113

IUPAC2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H10F2O4S/c8-7(9)4-14(12,13)2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyFZJZEYWSUPYPED-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.53
Rot. Bonds2

About 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid

2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid (PubChem CID 84792113) has the molecular formula C7H10F2O4S and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid
PubChem CID84792113
Molecular FormulaC7H10F2O4S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H10F2O4S/c8-7(9)4-14(12,13)2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyFZJZEYWSUPYPED-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
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3,3-Dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84049165
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
(1R,5S,6R)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135392542
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
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid?
The IUPAC name of 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid (CID 84792113) is 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid?
The canonical SMILES for 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid is O=C(O)CC1CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid?
The InChIKey is FZJZEYWSUPYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4S/c8-7(9)4-14(12,13)2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid?
2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid has a molecular weight of 228.22 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-1,1-dioxothian-4-yl)acetic acid is sourced from PubChem (CID 84792113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).