methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate

C7H11FO4S — CID 105463816

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6H,2-4H2,1H3
InChIKeyWAZDVJWWWULMSU-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.07
Rot. Bonds2

About methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate

methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate (PubChem CID 105463816) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate
PubChem CID105463816
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6H,2-4H2,1H3
InChIKeyWAZDVJWWWULMSU-UHFFFAOYSA-N
XLogP-0.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate (CID 105463816) is methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate is COC(=O)C(F)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate?
The InChIKey is WAZDVJWWWULMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6H,2-4H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate?
methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate has a molecular weight of 210.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate is sourced from PubChem (CID 105463816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).