4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol

C11H13FO5S — CID 107690838

IUPAC4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(CO)cc2F)C1
InChIInChI=1S/C11H13FO5S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,13-14H,4-6H2
InChIKeyLDXRQDBONGEPSD-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.15
Rot. Bonds3

About 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 107690838) has the molecular formula C11H13FO5S and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID107690838
Molecular FormulaC11H13FO5S
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(CO)cc2F)C1
InChIInChI=1S/C11H13FO5S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,13-14H,4-6H2
InChIKeyLDXRQDBONGEPSD-UHFFFAOYSA-N
XLogP-0.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile
CID 107667436
4-[4-(aminomethyl)-2,6-difluorophenoxy]-1,1-dioxothiolan-3-ol
CID 79886218
4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
CID 79156861
(4-cycloheptyloxy-3-fluorophenyl)methanol
CID 107690655
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867
[4-(3,5-dimethylcyclohexyl)oxy-3-fluorophenyl]methanol
CID 107690791
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
CID 60879356
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107695902

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 107690838) is 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Oc2ccc(CO)cc2F)C1.
What is the InChIKey of 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is LDXRQDBONGEPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,13-14H,4-6H2.
What are the key properties of 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 276.29 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 107690838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).