1-pentylsulfonylbenzotriazole

C11H15N3O2S — CID 69167737

IUPAC1-pentylsulfonylbenzotriazole
SMILESCCCCCS(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C11H15N3O2S/c1-2-3-6-9-17(15,16)14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyBPVYEDDNDRIHJR-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.80
Rot. Bonds5

About 1-pentylsulfonylbenzotriazole

1-pentylsulfonylbenzotriazole (PubChem CID 69167737) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-pentylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-pentylsulfonylbenzotriazole
PubChem CID69167737
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-pentylsulfonylbenzotriazole
SMILESCCCCCS(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C11H15N3O2S/c1-2-3-6-9-17(15,16)14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyBPVYEDDNDRIHJR-UHFFFAOYSA-N
XLogP1.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-pentylsulfonylbenzotriazole?
The IUPAC name of 1-pentylsulfonylbenzotriazole (CID 69167737) is 1-pentylsulfonylbenzotriazole.
What is the SMILES notation for 1-pentylsulfonylbenzotriazole?
The canonical SMILES for 1-pentylsulfonylbenzotriazole is CCCCCS(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-pentylsulfonylbenzotriazole?
The InChIKey is BPVYEDDNDRIHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-3-6-9-17(15,16)14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 1-pentylsulfonylbenzotriazole?
1-pentylsulfonylbenzotriazole has a molecular weight of 253.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonylbenzotriazole is sourced from PubChem (CID 69167737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).