(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

C23H35NO5S — CID 58836407

IUPAC(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCCCCCCC1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)C(=O)C1CCCCCC
InChIInChI=1S/C23H35NO5S/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)23(26)24(22(20)25)29-30(27,28)19-16-14-18(3)15-17-19/h14-17,20-21H,4-13H2,1-3H3
InChIKeyMADWMIBINPMISH-UHFFFAOYSA-N
MW437.60 g/mol
LogP5.16
Rot. Bonds13

About (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 58836407) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
PubChem CID58836407
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Name(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCCCCCCC1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)C(=O)C1CCCCCC
InChIInChI=1S/C23H35NO5S/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)23(26)24(22(20)25)29-30(27,28)19-16-14-18(3)15-17-19/h14-17,20-21H,4-13H2,1-3H3
InChIKeyMADWMIBINPMISH-UHFFFAOYSA-N
XLogP5.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.16
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'}

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Related Compounds

(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
CID 139975703
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87854628
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838

Frequently Asked Questions

What is the IUPAC name of (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (CID 58836407) is (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is CCCCCCC1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)C(=O)C1CCCCCC.
What is the InChIKey of (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is MADWMIBINPMISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)23(26)24(22(20)25)29-30(27,28)19-16-14-18(3)15-17-19/h14-17,20-21H,4-13H2,1-3H3.
What are the key properties of (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 437.60 g/mol, XLogP of 5.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 58836407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).