2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate

C10H15F3O4S — CID 163782799

IUPAC2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)7-17-9(14)2-1-8-3-5-18(15,16)6-4-8/h8H,1-7H2
InChIKeyVHXUYXVPAMPYAR-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.70
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate

2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate (PubChem CID 163782799) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate
PubChem CID163782799
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)7-17-9(14)2-1-8-3-5-18(15,16)6-4-8/h8H,1-7H2
InChIKeyVHXUYXVPAMPYAR-UHFFFAOYSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate (CID 163782799) is 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate is O=C(CCC1CCS(=O)(=O)CC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate?
The InChIKey is VHXUYXVPAMPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c11-10(12,13)7-17-9(14)2-1-8-3-5-18(15,16)6-4-8/h8H,1-7H2.
What are the key properties of 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate?
2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate has a molecular weight of 288.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate is sourced from PubChem (CID 163782799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).