phenyl 3-azidopropane-1-sulfonate

C9H11N3O3S — CID 174965112

IUPACphenyl 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C9H11N3O3S/c10-12-11-7-4-8-16(13,14)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyHNOAFXAXPFKZOZ-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.10
Rot. Bonds6

About phenyl 3-azidopropane-1-sulfonate

phenyl 3-azidopropane-1-sulfonate (PubChem CID 174965112) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is phenyl 3-azidopropane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-azidopropane-1-sulfonate
PubChem CID174965112
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Namephenyl 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C9H11N3O3S/c10-12-11-7-4-8-16(13,14)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyHNOAFXAXPFKZOZ-UHFFFAOYSA-N
XLogP2.10
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-azidopropane-1-sulfonate?
The IUPAC name of phenyl 3-azidopropane-1-sulfonate (CID 174965112) is phenyl 3-azidopropane-1-sulfonate.
What is the SMILES notation for phenyl 3-azidopropane-1-sulfonate?
The canonical SMILES for phenyl 3-azidopropane-1-sulfonate is [N-]=[N+]=NCCCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-azidopropane-1-sulfonate?
The InChIKey is HNOAFXAXPFKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c10-12-11-7-4-8-16(13,14)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of phenyl 3-azidopropane-1-sulfonate?
phenyl 3-azidopropane-1-sulfonate has a molecular weight of 241.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-azidopropane-1-sulfonate is sourced from PubChem (CID 174965112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).