1-(4-tert-butylphenyl)sulfonylbenzotriazole

C16H17N3O2S — CID 791531

IUPAC1-(4-tert-butylphenyl)sulfonylbenzotriazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)19-15-7-5-4-6-14(15)17-18-19/h4-11H,1-3H3
InChIKeyRUJCMXAIGHIUEZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.97
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonylbenzotriazole

1-(4-tert-butylphenyl)sulfonylbenzotriazole (PubChem CID 791531) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonylbenzotriazole
PubChem CID791531
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(4-tert-butylphenyl)sulfonylbenzotriazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)19-15-7-5-4-6-14(15)17-18-19/h4-11H,1-3H3
InChIKeyRUJCMXAIGHIUEZ-UHFFFAOYSA-N
XLogP2.97
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonylbenzotriazole (CID 791531) is 1-(4-tert-butylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonylbenzotriazole is CC(C)(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonylbenzotriazole?
The InChIKey is RUJCMXAIGHIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)19-15-7-5-4-6-14(15)17-18-19/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonylbenzotriazole?
1-(4-tert-butylphenyl)sulfonylbenzotriazole has a molecular weight of 315.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 791531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).