3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H12F2O3S — CID 55159693

IUPAC3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C11H12F2O3S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeyGBLRJUVUYDZDLM-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.06
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 55159693) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID55159693
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C11H12F2O3S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeyGBLRJUVUYDZDLM-UHFFFAOYSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 55159693) is 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is GBLRJUVUYDZDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 262.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 55159693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).