3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate

C12H17F5O4S — CID 163782801

IUPAC3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O4S/c13-11(14,12(15,16)17)5-6-21-10(18)2-1-9-3-7-22(19,20)8-4-9/h9H,1-8H2
InChIKeyVSXIJPFIPRPARB-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.72
Rot. Bonds6

About 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate

3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate (PubChem CID 163782801) has the molecular formula C12H17F5O4S and a molecular weight of 352.32 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate
PubChem CID163782801
Molecular FormulaC12H17F5O4S
Molecular Weight352.32 g/mol
Exact Mass352.08
IUPAC Name3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O4S/c13-11(14,12(15,16)17)5-6-21-10(18)2-1-9-3-7-22(19,20)8-4-9/h9H,1-8H2
InChIKeyVSXIJPFIPRPARB-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate?
The IUPAC name of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate (CID 163782801) is 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate is O=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate?
The InChIKey is VSXIJPFIPRPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4S/c13-11(14,12(15,16)17)5-6-21-10(18)2-1-9-3-7-22(19,20)8-4-9/h9H,1-8H2.
What are the key properties of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate?
3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate has a molecular weight of 352.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate is sourced from PubChem (CID 163782801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).