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

C30H20N2O13S2 — CID 58288740

IUPAC[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1
InChIInChI=1S/C30H20N2O13S2/c33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-14,33-34H,15-16H2
InChIKeyDEEPOLOCNMPUSF-UHFFFAOYSA-N
MW680.63 g/mol
LogP2.30
Rot. Bonds10

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

[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate (PubChem CID 58288740) has the molecular formula C30H20N2O13S2 and a molecular weight of 680.63 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
PubChem CID58288740
Molecular FormulaC30H20N2O13S2
Molecular Weight680.63 g/mol
Exact Mass680.04
IUPAC Name[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1
InChIInChI=1S/C30H20N2O13S2/c33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-14,33-34H,15-16H2
InChIKeyDEEPOLOCNMPUSF-UHFFFAOYSA-N
XLogP2.30
TPSA211.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The IUPAC name of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate (CID 58288740) is [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate.
What is the SMILES notation for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The canonical SMILES for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate is O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1.
What is the InChIKey of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The InChIKey is DEEPOLOCNMPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O13S2/c33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-14,33-34H,15-16H2.
What are the key properties of [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate has a molecular weight of 680.63 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate is sourced from PubChem (CID 58288740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).