2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid

C16H15NO5S — CID 175959151

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2C(=O)C3=C(C2=O)C2CCC3C2)c1
InChIInChI=1S/C16H15NO5S/c1-8-2-5-12(23(20,21)22)11(6-8)17-15(18)13-9-3-4-10(7-9)14(13)16(17)19/h2,5-6,9-10H,3-4,7H2,1H3,(H,20,21,22)
InChIKeyYETYYEXEBVQYDW-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.84
Rot. Bonds2

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid (PubChem CID 175959151) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid
PubChem CID175959151
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2C(=O)C3=C(C2=O)C2CCC3C2)c1
InChIInChI=1S/C16H15NO5S/c1-8-2-5-12(23(20,21)22)11(6-8)17-15(18)13-9-3-4-10(7-9)14(13)16(17)19/h2,5-6,9-10H,3-4,7H2,1H3,(H,20,21,22)
InChIKeyYETYYEXEBVQYDW-UHFFFAOYSA-N
XLogP1.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid (CID 175959151) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(N2C(=O)C3=C(C2=O)C2CCC3C2)c1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid?
The InChIKey is YETYYEXEBVQYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-8-2-5-12(23(20,21)22)11(6-8)17-15(18)13-9-3-4-10(7-9)14(13)16(17)19/h2,5-6,9-10H,3-4,7H2,1H3,(H,20,21,22).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid has a molecular weight of 333.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175959151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).