5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole

C19H20N4O3S — CID 175284257

IUPAC5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole
SMILESC=CC(CCCOc1ccccc1)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H20N4O3S/c1-2-18(14-9-15-26-17-12-7-4-8-13-17)27(24,25)19-20-21-22-23(19)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2
InChIKeyJDRPKEIYNXTMCV-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.85
Rot. Bonds9

About 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole

5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole (PubChem CID 175284257) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole
PubChem CID175284257
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole
SMILESC=CC(CCCOc1ccccc1)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H20N4O3S/c1-2-18(14-9-15-26-17-12-7-4-8-13-17)27(24,25)19-20-21-22-23(19)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2
InChIKeyJDRPKEIYNXTMCV-UHFFFAOYSA-N
XLogP2.85
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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5-ethenyl-1-phenyltetrazole
CID 12753529
6-ethenyloct-7-enoxybenzene
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5-(3-nitropropylsulfonyl)-1-phenyltetrazole
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5-butoxy-1-phenyltetrazole
CID 3098284
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CID 3242053
2-(4-bromophenoxy)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 18087749
methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
CID 90126601
[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine
CID 94939895
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
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5-(1-methylsulfonylethyl)-1-phenyltetrazole
CID 47226147

Frequently Asked Questions

What is the IUPAC name of 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole?
The IUPAC name of 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole (CID 175284257) is 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole?
The canonical SMILES for 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole is C=CC(CCCOc1ccccc1)S(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole?
The InChIKey is JDRPKEIYNXTMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-18(14-9-15-26-17-12-7-4-8-13-17)27(24,25)19-20-21-22-23(19)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2.
What are the key properties of 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole?
5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole has a molecular weight of 384.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-phenoxyhex-1-en-3-ylsulfonyl)-1-phenyltetrazole is sourced from PubChem (CID 175284257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).