3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate

C21H23NO5S — CID 110504539

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23NO5S/c1-21(2,3)15-9-11-16(12-10-15)28(25,26)27-14-6-13-22-19(23)17-7-4-5-8-18(17)20(22)24/h4-5,7-12H,6,13-14H2,1-3H3
InChIKeyYWHPGHUBONMJGR-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.38
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate

3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate (PubChem CID 110504539) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
PubChem CID110504539
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23NO5S/c1-21(2,3)15-9-11-16(12-10-15)28(25,26)27-14-6-13-22-19(23)17-7-4-5-8-18(17)20(22)24/h4-5,7-12H,6,13-14H2,1-3H3
InChIKeyYWHPGHUBONMJGR-UHFFFAOYSA-N
XLogP3.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-tert-butylbenzenesulfonate
CID 22436743
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
CID 146599056
potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione
CID 159032020
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
CID 594757
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
4-(2,5-dioxopyrrol-1-yl)butyl benzenesulfonate
CID 139913201
methane;3-[(2-methylpropan-2-yl)oxy]propan-1-amine;2-[3-[(2-methylpropan-2-yl)oxy]propyl]isoindole-1,3-dione
CID 158181358

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate (CID 110504539) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate?
The InChIKey is YWHPGHUBONMJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-21(2,3)15-9-11-16(12-10-15)28(25,26)27-14-6-13-22-19(23)17-7-4-5-8-18(17)20(22)24/h4-5,7-12H,6,13-14H2,1-3H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate has a molecular weight of 401.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 110504539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).