4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol

C12H16O6S — CID 61268867

IUPAC4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CO)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H16O6S/c1-17-9-3-2-8(5-13)11(4-9)18-12-7-19(15,16)6-10(12)14/h2-4,10,12-14H,5-7H2,1H3
InChIKeyCCKHYYPGUZGLGC-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.28
Rot. Bonds4

About 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol

4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 61268867) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
PubChem CID61268867
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CO)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H16O6S/c1-17-9-3-2-8(5-13)11(4-9)18-12-7-19(15,16)6-10(12)14/h2-4,10,12-14H,5-7H2,1H3
InChIKeyCCKHYYPGUZGLGC-UHFFFAOYSA-N
XLogP-0.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60888034
4-[2-(hydroxymethyl)-6-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60884886
4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
CID 79156861
[2-(3,4-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64739585
4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107690838
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde
CID 60885507
4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
CID 112620953
(2-ethoxy-4-methoxyphenyl)methanol
CID 61267380
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60878976

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol (CID 61268867) is 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol is COc1ccc(CO)c(OC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is CCKHYYPGUZGLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-17-9-3-2-8(5-13)11(4-9)18-12-7-19(15,16)6-10(12)14/h2-4,10,12-14H,5-7H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol?
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 288.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 61268867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).