butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate

C6H9F3O4S — CID 18364186

IUPACbutan-2-yl 2,2-difluoro-2-fluorosulfonylacetate
SMILESCCC(C)OC(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C6H9F3O4S/c1-3-4(2)13-5(10)6(7,8)14(9,11)12/h4H,3H2,1-2H3
InChIKeyDBUXGDMWXRUWAD-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.22
Rot. Bonds4

About butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate

butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 18364186) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Namebutan-2-yl 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID18364186
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Namebutan-2-yl 2,2-difluoro-2-fluorosulfonylacetate
SMILESCCC(C)OC(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C6H9F3O4S/c1-3-4(2)13-5(10)6(7,8)14(9,11)12/h4H,3H2,1-2H3
InChIKeyDBUXGDMWXRUWAD-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate (CID 18364186) is butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate is CCC(C)OC(=O)C(F)(F)S(=O)(=O)F.
What is the InChIKey of butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is DBUXGDMWXRUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-3-4(2)13-5(10)6(7,8)14(9,11)12/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate?
butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 234.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 18364186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).