1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole

C14H13N3O3S — CID 778076

IUPAC1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C14H13N3O3S/c1-10-9-11(7-8-14(10)20-2)21(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3
InChIKeyLSMGNBUBKBGOJU-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole

1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole (PubChem CID 778076) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole
PubChem CID778076
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C14H13N3O3S/c1-10-9-11(7-8-14(10)20-2)21(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3
InChIKeyLSMGNBUBKBGOJU-UHFFFAOYSA-N
XLogP1.99
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole (CID 778076) is 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole is COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole?
The InChIKey is LSMGNBUBKBGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-9-11(7-8-14(10)20-2)21(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole?
1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole has a molecular weight of 303.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 778076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).