[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate

C14H19N3O4S — CID 10064893

IUPAC[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate
SMILESCOc1ccc([C@@H]2C[C@H](N=[N+]=[N-])CC[C@H]2OS(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O4S/c1-20-12-6-3-10(4-7-12)13-9-11(16-17-15)5-8-14(13)21-22(2,18)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14-/m1/s1
InChIKeyUNWYJPXUNVMDBL-KWCYVHTRSA-N
MW325.39 g/mol
LogP2.99
Rot. Bonds5

About [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate

[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate (PubChem CID 10064893) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate
PubChem CID10064893
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate
SMILESCOc1ccc([C@@H]2C[C@H](N=[N+]=[N-])CC[C@H]2OS(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O4S/c1-20-12-6-3-10(4-7-12)13-9-11(16-17-15)5-8-14(13)21-22(2,18)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14-/m1/s1
InChIKeyUNWYJPXUNVMDBL-KWCYVHTRSA-N
XLogP2.99
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate (CID 10064893) is [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate is COc1ccc([C@@H]2C[C@H](N=[N+]=[N-])CC[C@H]2OS(C)(=O)=O)cc1.
What is the InChIKey of [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate?
The InChIKey is UNWYJPXUNVMDBL-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-20-12-6-3-10(4-7-12)13-9-11(16-17-15)5-8-14(13)21-22(2,18)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate?
[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate has a molecular weight of 325.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 10064893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).