3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate

C16H19N3O4S — CID 58260780

IUPAC3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H19N3O4S/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2
InChIKeyVKHZSGDPUNVCMF-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.66
Rot. Bonds10

About 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate

3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate (PubChem CID 58260780) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate.

Molecular Properties

Compound Name3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
PubChem CID58260780
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H19N3O4S/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2
InChIKeyVKHZSGDPUNVCMF-UHFFFAOYSA-N
XLogP3.66
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
CID 158299752
7-(3-azidopropoxy)quinoline
CID 107314475
phenyl 3-azidopropane-1-sulfonate
CID 174965112
fluoro 2-naphthalen-2-yloxyethanesulfonate
CID 130225204
2-(2-azidoethylsulfonyl)naphthalene
CID 61396912
6-(3-azidopropoxy)-1,2,3,4-tetrahydronaphthalene
CID 61398910
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
1-(2-azidoethyl)-7-propoxynaphthalene
CID 141289439
N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
CID 123899575
3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate
CID 162270010
2-naphthalen-2-yloxyethyl formate
CID 54350487
2-[3-(fluoromethoxy)propoxy]naphthalene
CID 71043107

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The IUPAC name of 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate (CID 58260780) is 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate.
What is the SMILES notation for 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The canonical SMILES for 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate is [N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The InChIKey is VKHZSGDPUNVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2.
What are the key properties of 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate has a molecular weight of 349.41 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate is sourced from PubChem (CID 58260780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).