[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate

C14H19N3O5S — CID 101407936

IUPAC[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@@H](COCc2ccccc2)OCC1N=[N+]=[N-]
InChIInChI=1S/C14H19N3O5S/c1-23(18,19)22-14-7-12(21-10-13(14)16-17-15)9-20-8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13?,14?/m0/s1
InChIKeyCIGBBRKMZYMKDY-HSBZDZAISA-N
MW341.39 g/mol
LogP2.02
Rot. Bonds7

About [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate

[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate (PubChem CID 101407936) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate
PubChem CID101407936
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@@H](COCc2ccccc2)OCC1N=[N+]=[N-]
InChIInChI=1S/C14H19N3O5S/c1-23(18,19)22-14-7-12(21-10-13(14)16-17-15)9-20-8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13?,14?/m0/s1
InChIKeyCIGBBRKMZYMKDY-HSBZDZAISA-N
XLogP2.02
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-ol
CID 46862805
(2R,4R,5R)-5-ethyl-2-(phenylmethoxymethyl)oxan-4-ol
CID 24764148
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
(3-azidocyclobutyl)methoxymethylbenzene
CID 86035077
[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
CID 175902456
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 123269458
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
(2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]oxirane
CID 97180094
2-(phenylmethoxymethyl)-5-propan-2-ylmorpholine
CID 79246718

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate?
The IUPAC name of [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate (CID 101407936) is [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate.
What is the SMILES notation for [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate?
The canonical SMILES for [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate is CS(=O)(=O)OC1C[C@@H](COCc2ccccc2)OCC1N=[N+]=[N-].
What is the InChIKey of [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate?
The InChIKey is CIGBBRKMZYMKDY-HSBZDZAISA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-23(18,19)22-14-7-12(21-10-13(14)16-17-15)9-20-8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13?,14?/m0/s1.
What are the key properties of [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate?
[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate has a molecular weight of 341.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate is sourced from PubChem (CID 101407936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).