2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid

C6H9FO4S — CID 178052975

IUPAC2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
SMILESO=C(O)C1(CF)CCCS1(=O)=O
InChIInChI=1S/C6H9FO4S/c7-4-6(5(8)9)2-1-3-12(6,10)11/h1-4H2,(H,8,9)
InChIKeyHKVYXTGMRLYROK-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.01
Rot. Bonds2

About 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid

2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid (PubChem CID 178052975) has the molecular formula C6H9FO4S and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
PubChem CID178052975
Molecular FormulaC6H9FO4S
Molecular Weight196.20 g/mol
Exact Mass196.02
IUPAC Name2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
SMILESO=C(O)C1(CF)CCCS1(=O)=O
InChIInChI=1S/C6H9FO4S/c7-4-6(5(8)9)2-1-3-12(6,10)11/h1-4H2,(H,8,9)
InChIKeyHKVYXTGMRLYROK-UHFFFAOYSA-N
XLogP-0.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
1,1-Dioxo-1lambda6-thiolane-2-carboxylic acid
CID 284518
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
2,2-Dioxo-2lambda6-thiabicyclo[2.1.1]hexane-4-carboxylic acid
CID 145913610
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-(3-Fluoropropylsulfonyl)pentanoic acid
CID 87339949
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
(R)-1,1-dioxo-1lambda-tetrahydro-3H-thiophene-3-carboxylic acid
CID 7130789
2-Fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79366903

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid?
The IUPAC name of 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid (CID 178052975) is 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid is O=C(O)C1(CF)CCCS1(=O)=O.
What is the InChIKey of 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid?
The InChIKey is HKVYXTGMRLYROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO4S/c7-4-6(5(8)9)2-1-3-12(6,10)11/h1-4H2,(H,8,9).
What are the key properties of 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid?
2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid is sourced from PubChem (CID 178052975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).