1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate

C17H17N3O4S — CID 12562302

IUPAC1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-7-9-14(10-8-12)25(22,23)24-13(2)11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10,13H,11H2,1-2H3
InChIKeyPKTZYRUTUYUDKT-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.89
Rot. Bonds5

About 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate

1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate (PubChem CID 12562302) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate
PubChem CID12562302
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-7-9-14(10-8-12)25(22,23)24-13(2)11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10,13H,11H2,1-2H3
InChIKeyPKTZYRUTUYUDKT-UHFFFAOYSA-N
XLogP1.89
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate (CID 12562302) is 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)Cn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is PKTZYRUTUYUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12-7-9-14(10-8-12)25(22,23)24-13(2)11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10,13H,11H2,1-2H3.
What are the key properties of 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate?
1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 359.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12562302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).