[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate

C24H31N3O6S — CID 134971698

IUPAC[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCOCC1CCCC(O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C24H31N3O6S/c1-18-11-13-21(14-12-18)34(28,29)31-17-23(33-24-10-6-9-20(32-24)16-30-2)22(26-27-25)15-19-7-4-3-5-8-19/h3-5,7-8,11-14,20,22-24H,6,9-10,15-17H2,1-2H3/t20?,22-,23+,24?/m0/s1
InChIKeyHAPRKCQMXMEDQG-ITLZVLABSA-N
MW489.59 g/mol
LogP4.55
Rot. Bonds12

About [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate

[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate (PubChem CID 134971698) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate
PubChem CID134971698
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCOCC1CCCC(O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C24H31N3O6S/c1-18-11-13-21(14-12-18)34(28,29)31-17-23(33-24-10-6-9-20(32-24)16-30-2)22(26-27-25)15-19-7-4-3-5-8-19/h3-5,7-8,11-14,20,22-24H,6,9-10,15-17H2,1-2H3/t20?,22-,23+,24?/m0/s1
InChIKeyHAPRKCQMXMEDQG-ITLZVLABSA-N
XLogP4.55
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate (CID 134971698) is [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate is COCC1CCCC(O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)N=[N+]=[N-])O1.
What is the InChIKey of [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The InChIKey is HAPRKCQMXMEDQG-ITLZVLABSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-18-11-13-21(14-12-18)34(28,29)31-17-23(33-24-10-6-9-20(32-24)16-30-2)22(26-27-25)15-19-7-4-3-5-8-19/h3-5,7-8,11-14,20,22-24H,6,9-10,15-17H2,1-2H3/t20?,22-,23+,24?/m0/s1.
What are the key properties of [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate has a molecular weight of 489.59 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-azido-2-[6-(methoxymethyl)oxan-2-yl]oxy-4-phenylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).