[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate

C18H17NO5S — CID 13477642

IUPAC[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO5S/c1-12-7-9-14(10-8-12)25(22,23)24-11-13(2)19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyNQQWBOYKFRRXER-CYBMUJFWSA-N
MW359.40 g/mol
LogP2.39
Rot. Bonds5

About [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate

[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 13477642) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
PubChem CID13477642
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO5S/c1-12-7-9-14(10-8-12)25(22,23)24-11-13(2)19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyNQQWBOYKFRRXER-CYBMUJFWSA-N
XLogP2.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)propoxy]propoxy]propyl]isoindole-1,3-dione
CID 21472969
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate (CID 13477642) is [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is NQQWBOYKFRRXER-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12-7-9-14(10-8-12)25(22,23)24-11-13(2)19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10,13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate?
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 359.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).