methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate

C6H9F3O4S — CID 57425720

IUPACmethyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-13-5(10)4-14(11,12)3-2-6(7,8)9/h2-4H2,1H3
InChIKeyBJRVZBCUMPLDKC-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.53
Rot. Bonds4

About methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate

methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate (PubChem CID 57425720) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
PubChem CID57425720
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Namemethyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-13-5(10)4-14(11,12)3-2-6(7,8)9/h2-4H2,1H3
InChIKeyBJRVZBCUMPLDKC-UHFFFAOYSA-N
XLogP0.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 3,3'-sulfonyldipropionate
CID 222302
Methyl 3-(methylsulfonyl)propanoate
CID 5744053
Methyl 2-trifluoromethanesulfonylacetate
CID 75481197
Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate
CID 11068643
Methyl 2-(2-methylpropane-2-sulfonyl)acetate
CID 43444477
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
Ethyl 2-trifluoromethanesulfonylacetate
CID 11096127
Methyl 3-[(trifluoromethyl)sulfinyl]propanoate
CID 176438317
Ethyl 3-(trifluoromethylsulfonyl)propanoate
CID 10900544
Ethyl (3,3,4,4,4-pentafluoro-butane-1-sulfonyl)-acetate
CID 13250850
Methyl 2,2,3,3-tetrafluoro-3-(methanesulfonyl)propanoate
CID 13581302
Methyl (2,2,2-trifluoroethanesulfonyl)acetate
CID 21250073

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate (CID 57425720) is methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The canonical SMILES for methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate is COC(=O)CS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The InChIKey is BJRVZBCUMPLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-13-5(10)4-14(11,12)3-2-6(7,8)9/h2-4H2,1H3.
What are the key properties of methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate has a molecular weight of 234.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate is sourced from PubChem (CID 57425720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).