2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid

C8H13FO4S — CID 105481729

IUPAC2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)2-4-14(12,13)5-3-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyOMQUQMCPSSEBAQ-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds2

About 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid

2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid (PubChem CID 105481729) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid
PubChem CID105481729
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)2-4-14(12,13)5-3-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyOMQUQMCPSSEBAQ-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
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-Fluoropropylsulfinyl)-4-methylpentanoic acid
CID 87340170
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid?
The IUPAC name of 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid (CID 105481729) is 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid?
The canonical SMILES for 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid is CC(C(=O)O)C1(F)CCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid?
The InChIKey is OMQUQMCPSSEBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)2-4-14(12,13)5-3-8/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid?
2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,1-dioxothian-4-yl)propanoic acid is sourced from PubChem (CID 105481729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).