[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite

C16H17N3O3S — CID 69468644

IUPAC[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite
SMILESCCC(C)c1cccc(-n2nc3ccccc3n2)c1OS(=O)O
InChIInChI=1S/C16H17N3O3S/c1-3-11(2)12-7-6-10-15(16(12)22-23(20)21)19-17-13-8-4-5-9-14(13)18-19/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyMKKOKBIIOAHTHW-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.45
Rot. Bonds5

About [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite

[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite (PubChem CID 69468644) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite
PubChem CID69468644
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite
SMILESCCC(C)c1cccc(-n2nc3ccccc3n2)c1OS(=O)O
InChIInChI=1S/C16H17N3O3S/c1-3-11(2)12-7-6-10-15(16(12)22-23(20)21)19-17-13-8-4-5-9-14(13)18-19/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyMKKOKBIIOAHTHW-UHFFFAOYSA-N
XLogP3.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite?
The IUPAC name of [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite (CID 69468644) is [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite.
What is the SMILES notation for [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite?
The canonical SMILES for [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite is CCC(C)c1cccc(-n2nc3ccccc3n2)c1OS(=O)O.
What is the InChIKey of [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite?
The InChIKey is MKKOKBIIOAHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-11(2)12-7-6-10-15(16(12)22-23(20)21)19-17-13-8-4-5-9-14(13)18-19/h4-11H,3H2,1-2H3,(H,20,21).
What are the key properties of [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite?
[2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite has a molecular weight of 331.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-6-butan-2-ylphenyl] hydrogen sulfite is sourced from PubChem (CID 69468644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).