2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione

C38H36N2O7S2 — CID 70314338

IUPAC2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)CCCCCCCCS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C38H36N2O7S2/c41-35-31-11-5-6-12-32(31)36(42)39(35)25-27-15-19-29(20-16-27)48(45)23-9-3-1-2-4-10-24-49(46,47)30-21-17-28(18-22-30)26-40-37(43)33-13-7-8-14-34(33)38(40)44/h5-8,11-22H,1-4,9-10,23-26H2
InChIKeyGEJLXDMOSWJBTI-UHFFFAOYSA-N
MW696.85 g/mol
LogP6.20
Rot. Bonds15

About 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 70314338) has the molecular formula C38H36N2O7S2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID70314338
Molecular FormulaC38H36N2O7S2
Molecular Weight696.85 g/mol
Exact Mass696.20
IUPAC Name2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)CCCCCCCCS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C38H36N2O7S2/c41-35-31-11-5-6-12-32(31)36(42)39(35)25-27-15-19-29(20-16-27)48(45)23-9-3-1-2-4-10-24-49(46,47)30-21-17-28(18-22-30)26-40-37(43)33-13-7-8-14-34(33)38(40)44/h5-8,11-22H,1-4,9-10,23-26H2
InChIKeyGEJLXDMOSWJBTI-UHFFFAOYSA-N
XLogP6.20
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione (CID 70314338) is 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)CCCCCCCCS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is GEJLXDMOSWJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O7S2/c41-35-31-11-5-6-12-32(31)36(42)39(35)25-27-15-19-29(20-16-27)48(45)23-9-3-1-2-4-10-24-49(46,47)30-21-17-28(18-22-30)26-40-37(43)33-13-7-8-14-34(33)38(40)44/h5-8,11-22H,1-4,9-10,23-26H2.
What are the key properties of 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 696.85 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 70314338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).