[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol

C14H12O5S — CID 10589714

IUPAC[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol
SMILESO=S1(=O)c2c(CO)cccc2Oc2cccc(CO)c21
InChIInChI=1S/C14H12O5S/c15-7-9-3-1-5-11-13(9)20(17,18)14-10(8-16)4-2-6-12(14)19-11/h1-6,15-16H,7-8H2
InChIKeyVBWSPLXZFFBNKK-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.61
Rot. Bonds2

About [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol

[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol (PubChem CID 10589714) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol.

Molecular Properties

Compound Name[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol
PubChem CID10589714
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol
SMILESO=S1(=O)c2c(CO)cccc2Oc2cccc(CO)c21
InChIInChI=1S/C14H12O5S/c15-7-9-3-1-5-11-13(9)20(17,18)14-10(8-16)4-2-6-12(14)19-11/h1-6,15-16H,7-8H2
InChIKeyVBWSPLXZFFBNKK-UHFFFAOYSA-N
XLogP1.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol?
The IUPAC name of [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol (CID 10589714) is [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol.
What is the SMILES notation for [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol?
The canonical SMILES for [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol is O=S1(=O)c2c(CO)cccc2Oc2cccc(CO)c21.
What is the InChIKey of [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol?
The InChIKey is VBWSPLXZFFBNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-7-9-3-1-5-11-13(9)20(17,18)14-10(8-16)4-2-6-12(14)19-11/h1-6,15-16H,7-8H2.
What are the key properties of [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol?
[9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol has a molecular weight of 292.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol is sourced from PubChem (CID 10589714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).