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

C11H17F3O4S — CID 163782800

IUPAC3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)F
InChIInChI=1S/C11H17F3O4S/c12-11(13,14)5-6-18-10(15)2-1-9-3-7-19(16,17)8-4-9/h9H,1-8H2
InChIKeySGQNRWBAUWFKNJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.09
Rot. Bonds5

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

3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate (PubChem CID 163782800) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate
PubChem CID163782800
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate
SMILESO=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)F
InChIInChI=1S/C11H17F3O4S/c12-11(13,14)5-6-18-10(15)2-1-9-3-7-19(16,17)8-4-9/h9H,1-8H2
InChIKeySGQNRWBAUWFKNJ-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283295
2-aminoethyl 3-cyclopropylpropanoate
CID 174465831
propyl 3-cyclopentylpropanoate
CID 43389546
2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
CID 163728235
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 163828197
2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
CID 56828087
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
3,3,3-trifluoropropyl carbamate
CID 3768992
2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
CID 65173289

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate?
The IUPAC name of 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate (CID 163782800) is 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate is O=C(CCC1CCS(=O)(=O)CC1)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate?
The InChIKey is SGQNRWBAUWFKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c12-11(13,14)5-6-18-10(15)2-1-9-3-7-19(16,17)8-4-9/h9H,1-8H2.
What are the key properties of 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate?
3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate has a molecular weight of 302.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate is sourced from PubChem (CID 163782800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).