[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate

C27H25NO9S2 — CID 22722590

IUPAC[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate
SMILESCc1cc(OCC2(CON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C27H25NO9S2/c1-18-13-19(15-20(14-18)37-39(33,34)24-10-6-5-9-23(24)38(2,31)32)35-16-27(11-12-27)17-36-28-25(29)21-7-3-4-8-22(21)26(28)30/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyUJQZOGYSZMPFIA-UHFFFAOYSA-N
MW571.63 g/mol
LogP3.55
Rot. Bonds10

About [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate

[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate (PubChem CID 22722590) has the molecular formula C27H25NO9S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate
PubChem CID22722590
Molecular FormulaC27H25NO9S2
Molecular Weight571.63 g/mol
Exact Mass571.10
IUPAC Name[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate
SMILESCc1cc(OCC2(CON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C27H25NO9S2/c1-18-13-19(15-20(14-18)37-39(33,34)24-10-6-5-9-23(24)38(2,31)32)35-16-27(11-12-27)17-36-28-25(29)21-7-3-4-8-22(21)26(28)30/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyUJQZOGYSZMPFIA-UHFFFAOYSA-N
XLogP3.55
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate?
The IUPAC name of [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate (CID 22722590) is [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate?
The canonical SMILES for [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate is Cc1cc(OCC2(CON3C(=O)c4ccccc4C3=O)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate?
The InChIKey is UJQZOGYSZMPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO9S2/c1-18-13-19(15-20(14-18)37-39(33,34)24-10-6-5-9-23(24)38(2,31)32)35-16-27(11-12-27)17-36-28-25(29)21-7-3-4-8-22(21)26(28)30/h3-10,13-15H,11-12,16-17H2,1-2H3.
What are the key properties of [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate?
[3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate has a molecular weight of 571.63 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(1,3-dioxoisoindol-2-yl)oxymethyl]cyclopropyl]methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 22722590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).