[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate

C11H19N3O3S — CID 11011167

IUPAC[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
SMILESC=C(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H19N3O3S/c1-8(2)9-5-6-11(3,13-14-12)10(7-9)17-18(4,15)16/h9-10H,1,5-7H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyONUGLKADSOEVHT-VWYCJHECSA-N
MW273.36 g/mol
LogP2.78
Rot. Bonds4

About [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate

[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate (PubChem CID 11011167) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
PubChem CID11011167
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
SMILESC=C(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H19N3O3S/c1-8(2)9-5-6-11(3,13-14-12)10(7-9)17-18(4,15)16/h9-10H,1,5-7H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyONUGLKADSOEVHT-VWYCJHECSA-N
XLogP2.78
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate (CID 11011167) is [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate is C=C(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The InChIKey is ONUGLKADSOEVHT-VWYCJHECSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-8(2)9-5-6-11(3,13-14-12)10(7-9)17-18(4,15)16/h9-10H,1,5-7H2,2-4H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate has a molecular weight of 273.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate is sourced from PubChem (CID 11011167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).