5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole

C14H12ClN3O4S — CID 1254653

IUPAC5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H12ClN3O4S/c1-21-10-4-6-13(22-2)14(8-10)23(19,20)18-12-5-3-9(15)7-11(12)16-17-18/h3-8H,1-2H3
InChIKeyHXNGWDJTGXLNRD-UHFFFAOYSA-N
MW353.79 g/mol
LogP2.34
Rot. Bonds4

About 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole

5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole (PubChem CID 1254653) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
PubChem CID1254653
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC Name5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H12ClN3O4S/c1-21-10-4-6-13(22-2)14(8-10)23(19,20)18-12-5-3-9(15)7-11(12)16-17-18/h3-8H,1-2H3
InChIKeyHXNGWDJTGXLNRD-UHFFFAOYSA-N
XLogP2.34
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole (CID 1254653) is 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole is COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The InChIKey is HXNGWDJTGXLNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-21-10-4-6-13(22-2)14(8-10)23(19,20)18-12-5-3-9(15)7-11(12)16-17-18/h3-8H,1-2H3.
What are the key properties of 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole has a molecular weight of 353.79 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 1254653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).