[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C21H25N3O8S2 — CID 101372167

IUPAC[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H25N3O8S2/c1-14-4-8-16(9-5-14)33(25,26)30-13-19-21(18(23-24-22)12-20(29-3)31-19)32-34(27,28)17-10-6-15(2)7-11-17/h4-11,18-21H,12-13H2,1-3H3/t18-,19+,20-,21+/m0/s1
InChIKeyYCUKMZNVXPMFFU-JSXRDJHFSA-N
MW511.58 g/mol
LogP3.22
Rot. Bonds9

About [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101372167) has the molecular formula C21H25N3O8S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID101372167
Molecular FormulaC21H25N3O8S2
Molecular Weight511.58 g/mol
Exact Mass511.11
IUPAC Name[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H25N3O8S2/c1-14-4-8-16(9-5-14)33(25,26)30-13-19-21(18(23-24-22)12-20(29-3)31-19)32-34(27,28)17-10-6-15(2)7-11-17/h4-11,18-21H,12-13H2,1-3H3/t18-,19+,20-,21+/m0/s1
InChIKeyYCUKMZNVXPMFFU-JSXRDJHFSA-N
XLogP3.22
TPSA153.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.22
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 [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 101372167) is [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YCUKMZNVXPMFFU-JSXRDJHFSA-N. The full InChI is InChI=1S/C21H25N3O8S2/c1-14-4-8-16(9-5-14)33(25,26)30-13-19-21(18(23-24-22)12-20(29-3)31-19)32-34(27,28)17-10-6-15(2)7-11-17/h4-11,18-21H,12-13H2,1-3H3/t18-,19+,20-,21+/m0/s1.
What are the key properties of [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 511.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101372167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).