2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid

C7H9FO4S — CID 79729832

IUPAC2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H9FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h1-4H2,(H,9,10)
InChIKeyCRXKOHPFPZCPSO-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.50
Rot. Bonds1

About 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid

2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid (PubChem CID 79729832) has the molecular formula C7H9FO4S and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid
PubChem CID79729832
Molecular FormulaC7H9FO4S
Molecular Weight208.21 g/mol
Exact Mass208.02
IUPAC Name2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H9FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h1-4H2,(H,9,10)
InChIKeyCRXKOHPFPZCPSO-UHFFFAOYSA-N
XLogP0.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropylidene-2-fluoroacetic acid
CID 103439559
2-(1,1-dioxothian-3-ylidene)propanedinitrile
CID 127240123
(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
CID 165441587
2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid
CID 79729275
acetic acid;thiolane 1,1-dioxide
CID 162314522
2-cyclopentylidene-2-sulfanylacetic acid
CID 11686555
1,1,3,3-tetraoxo-1,3-dithiocan-5-one
CID 13115090
2-(2,2-dimethylcyclopentylidene)-2-fluoroacetic acid
CID 79856610
2-(1,1-dioxothian-3-ylidene)ethanamine
CID 76997078
2-(4-ethoxycyclohexylidene)-2-fluoroacetic acid
CID 164651350
2-(1,1,3-trioxothian-4-yl)acetic acid
CID 82396056
2-(3-ethoxycyclobutylidene)-2-fluoroacetic acid
CID 103161298

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid (CID 79729832) is 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid is O=C(O)C(F)=C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid?
The InChIKey is CRXKOHPFPZCPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h1-4H2,(H,9,10).
What are the key properties of 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid?
2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid has a molecular weight of 208.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).