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

C9H15F3O4S — CID 123478476

IUPACbutyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCCCCOC(=O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-3-5-16-8(13)7-17(14,15)6-4-9(10,11)12/h2-7H2,1H3
InChIKeyGQCPXMVCWNJVCM-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.70
Rot. Bonds7

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

butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate (PubChem CID 123478476) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
PubChem CID123478476
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Namebutyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCCCCOC(=O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-3-5-16-8(13)7-17(14,15)6-4-9(10,11)12/h2-7H2,1H3
InChIKeyGQCPXMVCWNJVCM-UHFFFAOYSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The IUPAC name of butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate (CID 123478476) is butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate.
What is the SMILES notation for butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The canonical SMILES for butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate is CCCCOC(=O)CS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
The InChIKey is GQCPXMVCWNJVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-2-3-5-16-8(13)7-17(14,15)6-4-9(10,11)12/h2-7H2,1H3.
What are the key properties of butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate?
butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate has a molecular weight of 276.28 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3,3-trifluoropropylsulfonyl)acetate is sourced from PubChem (CID 123478476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).