phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate

C20H15N3O4S — CID 10178667

IUPACphenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nnc3cc(C(=O)Oc4ccccc4)ccc32)cc1
InChIInChI=1S/C20H15N3O4S/c1-14-7-10-17(11-8-14)28(25,26)23-19-12-9-15(13-18(19)21-22-23)20(24)27-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyLKGRQUAPPSXHNN-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.20
Rot. Bonds4

About phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate

phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate (PubChem CID 10178667) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate
PubChem CID10178667
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Namephenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nnc3cc(C(=O)Oc4ccccc4)ccc32)cc1
InChIInChI=1S/C20H15N3O4S/c1-14-7-10-17(11-8-14)28(25,26)23-19-12-9-15(13-18(19)21-22-23)20(24)27-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyLKGRQUAPPSXHNN-UHFFFAOYSA-N
XLogP3.20
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate?
The IUPAC name of phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate (CID 10178667) is phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate.
What is the SMILES notation for phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate?
The canonical SMILES for phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate is Cc1ccc(S(=O)(=O)n2nnc3cc(C(=O)Oc4ccccc4)ccc32)cc1.
What is the InChIKey of phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate?
The InChIKey is LKGRQUAPPSXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-14-7-10-17(11-8-14)28(25,26)23-19-12-9-15(13-18(19)21-22-23)20(24)27-16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate?
phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate is sourced from PubChem (CID 10178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).