[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate

C14H19N3O8S2 — CID 102078206

IUPAC[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](N=[N+]=[N-])[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C14H19N3O8S2/c1-26(18,19)23-8-11(16-17-15)13-12(25-27(2,20)21)9-22-14(24-13)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyHDYBDYFZWCOOFE-DGAVXFQQSA-N
MW421.45 g/mol
LogP1.10
Rot. Bonds8

About [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate

[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate (PubChem CID 102078206) has the molecular formula C14H19N3O8S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
PubChem CID102078206
Molecular FormulaC14H19N3O8S2
Molecular Weight421.45 g/mol
Exact Mass421.06
IUPAC Name[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](N=[N+]=[N-])[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C14H19N3O8S2/c1-26(18,19)23-8-11(16-17-15)13-12(25-27(2,20)21)9-22-14(24-13)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyHDYBDYFZWCOOFE-DGAVXFQQSA-N
XLogP1.10
TPSA153.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate (CID 102078206) is [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate is CS(=O)(=O)OC[C@H](N=[N+]=[N-])[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate?
The InChIKey is HDYBDYFZWCOOFE-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H19N3O8S2/c1-26(18,19)23-8-11(16-17-15)13-12(25-27(2,20)21)9-22-14(24-13)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate?
[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate has a molecular weight of 421.45 g/mol, XLogP of 1.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 102078206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).