[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate

C26H20N2O7S — CID 22722696

IUPAC[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate
SMILESCc1cc(OCC2(ON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C26H20N2O7S/c1-17-12-19(14-20(13-17)34-36(31,32)23-9-5-2-6-18(23)15-27)33-16-26(10-11-26)35-28-24(29)21-7-3-4-8-22(21)25(28)30/h2-9,12-14H,10-11,16H2,1H3
InChIKeyVNNATBSPXNUULK-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.77
Rot. Bonds8

About [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate

[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate (PubChem CID 22722696) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate
PubChem CID22722696
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Name[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate
SMILESCc1cc(OCC2(ON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C26H20N2O7S/c1-17-12-19(14-20(13-17)34-36(31,32)23-9-5-2-6-18(23)15-27)33-16-26(10-11-26)35-28-24(29)21-7-3-4-8-22(21)25(28)30/h2-9,12-14H,10-11,16H2,1H3
InChIKeyVNNATBSPXNUULK-UHFFFAOYSA-N
XLogP3.77
TPSA123.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate?
The IUPAC name of [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate (CID 22722696) is [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate.
What is the SMILES notation for [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate?
The canonical SMILES for [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate is Cc1cc(OCC2(ON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate?
The InChIKey is VNNATBSPXNUULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-17-12-19(14-20(13-17)34-36(31,32)23-9-5-2-6-18(23)15-27)33-16-26(10-11-26)35-28-24(29)21-7-3-4-8-22(21)25(28)30/h2-9,12-14H,10-11,16H2,1H3.
What are the key properties of [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate?
[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate has a molecular weight of 504.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate is sourced from PubChem (CID 22722696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).