[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

C15H11NO7S — CID 58288753

IUPAC[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C15H11NO7S/c17-8-9-1-6-12-13(7-9)15(20)16(14(12)19)23-24(21,22)11-4-2-10(18)3-5-11/h1-7,17-18H,8H2
InChIKeyJRBDNAJFFZDPJR-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.80
Rot. Bonds4

About [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (PubChem CID 58288753) has the molecular formula C15H11NO7S and a molecular weight of 349.32 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
PubChem CID58288753
Molecular FormulaC15H11NO7S
Molecular Weight349.32 g/mol
Exact Mass349.03
IUPAC Name[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C15H11NO7S/c17-8-9-1-6-12-13(7-9)15(20)16(14(12)19)23-24(21,22)11-4-2-10(18)3-5-11/h1-7,17-18H,8H2
InChIKeyJRBDNAJFFZDPJR-UHFFFAOYSA-N
XLogP0.80
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The IUPAC name of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (CID 58288753) is [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.
What is the SMILES notation for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The canonical SMILES for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate is O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The InChIKey is JRBDNAJFFZDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO7S/c17-8-9-1-6-12-13(7-9)15(20)16(14(12)19)23-24(21,22)11-4-2-10(18)3-5-11/h1-7,17-18H,8H2.
What are the key properties of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate has a molecular weight of 349.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate is sourced from PubChem (CID 58288753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).