(3-acetamido-2-oxochromen-8-yl) benzenesulfonate

C17H13NO6S — CID 90088357

IUPAC(3-acetamido-2-oxochromen-8-yl) benzenesulfonate
SMILESCC(=O)Nc1cc2cccc(OS(=O)(=O)c3ccccc3)c2oc1=O
InChIInChI=1S/C17H13NO6S/c1-11(19)18-14-10-12-6-5-9-15(16(12)23-17(14)20)24-25(21,22)13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19)
InChIKeyKUYZCLQFIUWIIZ-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.52
Rot. Bonds4

About (3-acetamido-2-oxochromen-8-yl) benzenesulfonate

(3-acetamido-2-oxochromen-8-yl) benzenesulfonate (PubChem CID 90088357) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is (3-acetamido-2-oxochromen-8-yl) benzenesulfonate.

Molecular Properties

Compound Name(3-acetamido-2-oxochromen-8-yl) benzenesulfonate
PubChem CID90088357
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name(3-acetamido-2-oxochromen-8-yl) benzenesulfonate
SMILESCC(=O)Nc1cc2cccc(OS(=O)(=O)c3ccccc3)c2oc1=O
InChIInChI=1S/C17H13NO6S/c1-11(19)18-14-10-12-6-5-9-15(16(12)23-17(14)20)24-25(21,22)13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19)
InChIKeyKUYZCLQFIUWIIZ-UHFFFAOYSA-N
XLogP2.52
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-oxochromen-8-yl) benzenesulfonate?
The IUPAC name of (3-acetamido-2-oxochromen-8-yl) benzenesulfonate (CID 90088357) is (3-acetamido-2-oxochromen-8-yl) benzenesulfonate.
What is the SMILES notation for (3-acetamido-2-oxochromen-8-yl) benzenesulfonate?
The canonical SMILES for (3-acetamido-2-oxochromen-8-yl) benzenesulfonate is CC(=O)Nc1cc2cccc(OS(=O)(=O)c3ccccc3)c2oc1=O.
What is the InChIKey of (3-acetamido-2-oxochromen-8-yl) benzenesulfonate?
The InChIKey is KUYZCLQFIUWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-11(19)18-14-10-12-6-5-9-15(16(12)23-17(14)20)24-25(21,22)13-7-3-2-4-8-13/h2-10H,1H3,(H,18,19).
What are the key properties of (3-acetamido-2-oxochromen-8-yl) benzenesulfonate?
(3-acetamido-2-oxochromen-8-yl) benzenesulfonate has a molecular weight of 359.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-oxochromen-8-yl) benzenesulfonate is sourced from PubChem (CID 90088357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).