5-pentylsulfonyl-1-phenyltetrazole

C12H16N4O2S — CID 11055066

IUPAC5-pentylsulfonyl-1-phenyltetrazole
SMILESCCCCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-2-3-7-10-19(17,18)12-13-14-15-16(12)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyGWJGXPGSUHLPAG-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.63
Rot. Bonds6

About 5-pentylsulfonyl-1-phenyltetrazole

5-pentylsulfonyl-1-phenyltetrazole (PubChem CID 11055066) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-pentylsulfonyl-1-phenyltetrazole.

Molecular Properties

Compound Name5-pentylsulfonyl-1-phenyltetrazole
PubChem CID11055066
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-pentylsulfonyl-1-phenyltetrazole
SMILESCCCCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-2-3-7-10-19(17,18)12-13-14-15-16(12)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyGWJGXPGSUHLPAG-UHFFFAOYSA-N
XLogP1.63
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfonyl-1-phenyltetrazole?
The IUPAC name of 5-pentylsulfonyl-1-phenyltetrazole (CID 11055066) is 5-pentylsulfonyl-1-phenyltetrazole.
What is the SMILES notation for 5-pentylsulfonyl-1-phenyltetrazole?
The canonical SMILES for 5-pentylsulfonyl-1-phenyltetrazole is CCCCCS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 5-pentylsulfonyl-1-phenyltetrazole?
The InChIKey is GWJGXPGSUHLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-3-7-10-19(17,18)12-13-14-15-16(12)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of 5-pentylsulfonyl-1-phenyltetrazole?
5-pentylsulfonyl-1-phenyltetrazole has a molecular weight of 280.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfonyl-1-phenyltetrazole is sourced from PubChem (CID 11055066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).