[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate

C24H24N2O11S2 — CID 87581879

IUPAC[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CCCC)C4=O)cc2C1=O
InChIInChI=1S/C24H24N2O11S2/c1-3-5-11-38(31,32)36-25-21(27)17-9-7-15(13-19(17)23(25)29)35-16-8-10-18-20(14-16)24(30)26(22(18)28)37-39(33,34)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyNXHQAWWDNNJJJL-UHFFFAOYSA-N
MW580.59 g/mol
LogP2.79
Rot. Bonds12

About [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate

[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate (PubChem CID 87581879) has the molecular formula C24H24N2O11S2 and a molecular weight of 580.59 g/mol. Its IUPAC name is [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
PubChem CID87581879
Molecular FormulaC24H24N2O11S2
Molecular Weight580.59 g/mol
Exact Mass580.08
IUPAC Name[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CCCC)C4=O)cc2C1=O
InChIInChI=1S/C24H24N2O11S2/c1-3-5-11-38(31,32)36-25-21(27)17-9-7-15(13-19(17)23(25)29)35-16-8-10-18-20(14-16)24(30)26(22(18)28)37-39(33,34)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyNXHQAWWDNNJJJL-UHFFFAOYSA-N
XLogP2.79
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate?
The IUPAC name of [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate (CID 87581879) is [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate.
What is the SMILES notation for [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate?
The canonical SMILES for [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate is CCCCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CCCC)C4=O)cc2C1=O.
What is the InChIKey of [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate?
The InChIKey is NXHQAWWDNNJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O11S2/c1-3-5-11-38(31,32)36-25-21(27)17-9-7-15(13-19(17)23(25)29)35-16-8-10-18-20(14-16)24(30)26(22(18)28)37-39(33,34)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate?
[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate has a molecular weight of 580.59 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate is sourced from PubChem (CID 87581879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).