benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate

C13H19NO4S — CID 155141546

IUPACbenzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate
SMILESO=S(=O)(C[C@@H](O)[C@@H]1CCCN1)OCc1ccccc1
InChIInChI=1S/C13H19NO4S/c15-13(12-7-4-8-14-12)10-19(16,17)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+/m0/s1
InChIKeyJMTVJHHDVTYKPG-QWHCGFSZSA-N
MW285.36 g/mol
LogP0.65
Rot. Bonds6

About benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate

benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate (PubChem CID 155141546) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate
PubChem CID155141546
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Namebenzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate
SMILESO=S(=O)(C[C@@H](O)[C@@H]1CCCN1)OCc1ccccc1
InChIInChI=1S/C13H19NO4S/c15-13(12-7-4-8-14-12)10-19(16,17)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+/m0/s1
InChIKeyJMTVJHHDVTYKPG-QWHCGFSZSA-N
XLogP0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-methylsulfonyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 138485657
(S)-benzenesulfonyl-[(2R)-pyrrolidin-2-yl]methanol;(R)-benzenesulfonyl-[(2S)-pyrrolidin-2-yl]methanol
CID 165053495
(1S)-2-[dimethyl(phenyl)-λ4-sulfanyl]-1-[(2S)-piperidin-2-yl]ethanol
CID 155010585
2-diphenylphosphoryl-1-pyrrolidin-2-ylethanol
CID 155698696
(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol
CID 58964092
(1R)-2-(3-phenylpropoxy)-1-[(2R)-piperidin-2-yl]ethanol
CID 14201549
benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 141143139
(1S)-2-[methyl(phenyl)phosphoryl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141516
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
phenyl-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 68687169
2-(1-methoxy-2-phenylethyl)pyrrolidine
CID 22456721
2-(3-methoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 82080040

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate?
The IUPAC name of benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate (CID 155141546) is benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate.
What is the SMILES notation for benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate?
The canonical SMILES for benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate is O=S(=O)(C[C@@H](O)[C@@H]1CCCN1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate?
The InChIKey is JMTVJHHDVTYKPG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-13(12-7-4-8-14-12)10-19(16,17)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+/m0/s1.
What are the key properties of benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate?
benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate has a molecular weight of 285.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate is sourced from PubChem (CID 155141546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).