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

C21H25N3O8S2 — CID 91262909

IUPAC[4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1CC(N=[N+]=[N-])C(OS(=O)(=O)c2ccc(C)cc2)C(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
InChIKeyYCUKMZNVXPMFFU-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.22
Rot. Bonds9

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

[4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 91262909) has the molecular formula C21H25N3O8S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID91262909
Molecular FormulaC21H25N3O8S2
Molecular Weight511.58 g/mol
Exact Mass511.11
IUPAC Name[4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1CC(N=[N+]=[N-])C(OS(=O)(=O)c2ccc(C)cc2)C(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
InChIKeyYCUKMZNVXPMFFU-UHFFFAOYSA-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 [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 91262909) is [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is COC1CC(N=[N+]=[N-])C(OS(=O)(=O)c2ccc(C)cc2)C(COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YCUKMZNVXPMFFU-UHFFFAOYSA-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.
What are the key properties of [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[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 [4-azido-6-methoxy-3-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).