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

C8H13FO4S — CID 105481726

IUPACmethyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyPJBYJELUZVMTTF-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.32
Rot. Bonds2

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

methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate (PubChem CID 105481726) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
PubChem CID105481726
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Namemethyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyPJBYJELUZVMTTF-UHFFFAOYSA-N
XLogP0.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

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Related Compounds

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-difluoroethanesulfonic acid
CID 89883839
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192463
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate?
The IUPAC name of methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate (CID 105481726) is methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate?
The canonical SMILES for methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate is COC(=O)C(F)C1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate?
The InChIKey is PJBYJELUZVMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate?
methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate has a molecular weight of 224.25 g/mol, XLogP of 0.32, 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-dioxothian-3-yl)-2-fluoroacetate is sourced from PubChem (CID 105481726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).