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

C8H13FO4S — CID 105481724

IUPACmethyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
SMILESCOC(=O)C(F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-13-8(10)7(9)4-6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyBNXMLNHFJBCTJB-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.32
Rot. Bonds3

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

methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate (PubChem CID 105481724) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
PubChem CID105481724
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Namemethyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
SMILESCOC(=O)C(F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-13-8(10)7(9)4-6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyBNXMLNHFJBCTJB-UHFFFAOYSA-N
XLogP0.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetate
CID 290011
methyl [(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate
CID 7116288
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)-2-methylhexanoate
CID 57788366
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788368
Methyl 5,5,6,6,6-pentafluoro-2-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
Methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 59378434
2-[2,5-Bis(methoxycarbonyl)thiolan-3-yl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 89883837
2-[2,5-Bis(methoxycarbonyl)thiolan-3-yl]-1,1-difluoroethanesulfonic acid
CID 89883839
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate?
The IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate (CID 105481724) is methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate.
What is the SMILES notation for methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate?
The canonical SMILES for methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate is COC(=O)C(F)CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate?
The InChIKey is BNXMLNHFJBCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-13-8(10)7(9)4-6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate?
methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate has a molecular weight of 224.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate is sourced from PubChem (CID 105481724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).