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

C7H10F2O4S — CID 105485247

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H10F2O4S/c1-13-6(10)7(8,9)5-2-3-14(11,12)4-5/h5H,2-4H2,1H3
InChIKeyPFZONJPIELZZDL-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.23
Rot. Bonds2

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

methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate (PubChem CID 105485247) has the molecular formula C7H10F2O4S and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate
PubChem CID105485247
Molecular FormulaC7H10F2O4S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H10F2O4S/c1-13-6(10)7(8,9)5-2-3-14(11,12)4-5/h5H,2-4H2,1H3
InChIKeyPFZONJPIELZZDL-UHFFFAOYSA-N
XLogP0.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666
(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341066
(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260
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
1,1,2-Trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid
CID 177070516
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate (CID 105485247) is methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate is COC(=O)C(F)(F)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate?
The InChIKey is PFZONJPIELZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4S/c1-13-6(10)7(8,9)5-2-3-14(11,12)4-5/h5H,2-4H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate?
methyl 2-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetate has a molecular weight of 228.22 g/mol, XLogP of 0.23, 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)-2,2-difluoroacetate is sourced from PubChem (CID 105485247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).