4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid

C18H16N2O6S — CID 151889618

IUPAC4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(C(=O)O)c[nH]c3n2)c(C)c1
InChIInChI=1S/C18H16N2O6S/c1-9-6-10(2)16(11(3)7-9)27(24,25)26-14-5-4-12-15(21)13(18(22)23)8-19-17(12)20-14/h4-8H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeySQLOOFCTKGCLDA-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.31
Rot. Bonds4

About 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid

4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid (PubChem CID 151889618) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid
PubChem CID151889618
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(C(=O)O)c[nH]c3n2)c(C)c1
InChIInChI=1S/C18H16N2O6S/c1-9-6-10(2)16(11(3)7-9)27(24,25)26-14-5-4-12-15(21)13(18(22)23)8-19-17(12)20-14/h4-8H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeySQLOOFCTKGCLDA-UHFFFAOYSA-N
XLogP2.31
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid (CID 151889618) is 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid is Cc1cc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(C(=O)O)c[nH]c3n2)c(C)c1.
What is the InChIKey of 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SQLOOFCTKGCLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-9-6-10(2)16(11(3)7-9)27(24,25)26-14-5-4-12-15(21)13(18(22)23)8-19-17(12)20-14/h4-8H,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid?
4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-(2,4,6-trimethylphenyl)sulfonyloxy-1H-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 151889618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).