1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol

C7H11F3O3S — CID 84695375

IUPAC1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol
SMILESO=S1(=O)CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)6(11)5-1-3-14(12,13)4-2-5/h5-6,11H,1-4H2
InChIKeyCGFWWPFXJBQRRL-UHFFFAOYSA-N
MW232.22 g/mol
LogP0.73
Rot. Bonds1

About 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol

1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol (PubChem CID 84695375) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol
PubChem CID84695375
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol
SMILESO=S1(=O)CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)6(11)5-1-3-14(12,13)4-2-5/h5-6,11H,1-4H2
InChIKeyCGFWWPFXJBQRRL-UHFFFAOYSA-N
XLogP0.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol (CID 84695375) is 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol is O=S1(=O)CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is CGFWWPFXJBQRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c8-7(9,10)6(11)5-1-3-14(12,13)4-2-5/h5-6,11H,1-4H2.
What are the key properties of 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol?
1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 232.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 84695375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).