(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate

C16H25NO4S — CID 89268299

IUPAC(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-12-6-8-14(9-7-12)22(19,20)21-11-13-10-15(2,3)17(18)16(13,4)5/h6-9,13,18H,10-11H2,1-5H3
InChIKeyFUXJJPHHUNUWGY-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.97
Rot. Bonds4

About (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate

(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 89268299) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID89268299
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-12-6-8-14(9-7-12)22(19,20)21-11-13-10-15(2,3)17(18)16(13,4)5/h6-9,13,18H,10-11H2,1-5H3
InChIKeyFUXJJPHHUNUWGY-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.97
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

(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate
CID 88970003
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate (CID 89268299) is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(C)(C)N(O)C2(C)C)cc1.
What is the InChIKey of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is FUXJJPHHUNUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-12-6-8-14(9-7-12)22(19,20)21-11-13-10-15(2,3)17(18)16(13,4)5/h6-9,13,18H,10-11H2,1-5H3.
What are the key properties of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate?
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 327.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89268299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).