(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate

C12H17NO4S — CID 72790248

IUPAC(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
SMILESCOC1CNCC1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-9-3-5-10(6-4-9)18(14,15)17-12-8-13-7-11(12)16-2/h3-6,11-13H,7-8H2,1-2H3
InChIKeyAYXMJSIQDKTAMH-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.69
Rot. Bonds4

About (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate

(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate (PubChem CID 72790248) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
PubChem CID72790248
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
SMILESCOC1CNCC1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-9-3-5-10(6-4-9)18(14,15)17-12-8-13-7-11(12)16-2/h3-6,11-13H,7-8H2,1-2H3
InChIKeyAYXMJSIQDKTAMH-UHFFFAOYSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate
CID 141374477

Frequently Asked Questions

What is the IUPAC name of (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate (CID 72790248) is (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate is COC1CNCC1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is AYXMJSIQDKTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-3-5-10(6-4-9)18(14,15)17-12-8-13-7-11(12)16-2/h3-6,11-13H,7-8H2,1-2H3.
What are the key properties of (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate?
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 271.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 72790248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).