4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate

C12H12NO6S2- — CID 23326213

IUPAC4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
SMILESO=C1c2ccccc2C(=O)N1CCCCSOS(=O)(=O)[O-]
InChIInChI=1S/C12H13NO6S2/c14-11-9-5-1-2-6-10(9)12(15)13(11)7-3-4-8-20-19-21(16,17)18/h1-2,5-6H,3-4,7-8H2,(H,16,17,18)/p-1
InChIKeyJVYKXXZBCWZZHK-UHFFFAOYSA-M
MW330.36 g/mol
LogP1.19
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate

4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate (PubChem CID 23326213) has the molecular formula C12H12NO6S2- and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
PubChem CID23326213
Molecular FormulaC12H12NO6S2-
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
SMILESO=C1c2ccccc2C(=O)N1CCCCSOS(=O)(=O)[O-]
InChIInChI=1S/C12H13NO6S2/c14-11-9-5-1-2-6-10(9)12(15)13(11)7-3-4-8-20-19-21(16,17)18/h1-2,5-6H,3-4,7-8H2,(H,16,17,18)/p-1
InChIKeyJVYKXXZBCWZZHK-UHFFFAOYSA-M
XLogP1.19
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.19
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
CID 25131241
2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
CID 139959390
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
CID 88976080
CID 88976080

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate (CID 23326213) is 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate is O=C1c2ccccc2C(=O)N1CCCCSOS(=O)(=O)[O-].
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate?
The InChIKey is JVYKXXZBCWZZHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO6S2/c14-11-9-5-1-2-6-10(9)12(15)13(11)7-3-4-8-20-19-21(16,17)18/h1-2,5-6H,3-4,7-8H2,(H,16,17,18)/p-1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate?
4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate has a molecular weight of 330.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate is sourced from PubChem (CID 23326213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).