1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole

C13H10IN3O3S — CID 1335939

IUPAC1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(I)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H10IN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeySTAFACIBKDFOFS-UHFFFAOYSA-N
MW415.21 g/mol
LogP2.28
Rot. Bonds3

About 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole

1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole (PubChem CID 1335939) has the molecular formula C13H10IN3O3S and a molecular weight of 415.21 g/mol. Its IUPAC name is 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole
PubChem CID1335939
Molecular FormulaC13H10IN3O3S
Molecular Weight415.21 g/mol
Exact Mass414.95
IUPAC Name1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(I)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H10IN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeySTAFACIBKDFOFS-UHFFFAOYSA-N
XLogP2.28
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluoro-2-methoxyphenyl)sulfonylbenzotriazole
CID 3155690
1-(5-Chloro-2-methoxyphenyl)sulfonylbenzotriazole
CID 652615
1-(2,5-Dimethoxyphenyl)sulfonylbenzotriazole
CID 778392
1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
1-[(5-chloro-2-ethoxyphenyl)sulfonyl]-1H-1,2,3-benzotriazole
CID 976825
5-Chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
CID 1254653
1-(2-Methoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
CID 2921933
1-(4-Chloro-3-methoxyphenyl)sulfonylbenzotriazole
CID 2921407
1-(4-Methoxy-3-methylphenyl)sulfonylbenzotriazole
CID 778076
1-(4-Methoxyphenyl)sulfonylbenzotriazole
CID 809743
4-(Benzotriazolylsulfonyl)-2-ethoxy-1-fluorobenzene
CID 935481
[(2-Ethoxy-5-methylphenyl)sulfonyl]benzotriazole
CID 934686

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole (CID 1335939) is 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole is COc1ccc(I)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole?
The InChIKey is STAFACIBKDFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3.
What are the key properties of 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole?
1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole has a molecular weight of 415.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-methoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 1335939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).