(2-oxochromen-7-yl) 2-phenylbenzenesulfonate

C21H14O5S — CID 52565426

IUPAC(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2o1
InChIInChI=1S/C21H14O5S/c22-21-13-11-16-10-12-17(14-19(16)25-21)26-27(23,24)20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-14H
InChIKeyHTAVSFLGDFWQDM-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.23
Rot. Bonds4

About (2-oxochromen-7-yl) 2-phenylbenzenesulfonate

(2-oxochromen-7-yl) 2-phenylbenzenesulfonate (PubChem CID 52565426) has the molecular formula C21H14O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-phenylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
PubChem CID52565426
Molecular FormulaC21H14O5S
Molecular Weight378.41 g/mol
Exact Mass378.06
IUPAC Name(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2o1
InChIInChI=1S/C21H14O5S/c22-21-13-11-16-10-12-17(14-19(16)25-21)26-27(23,24)20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-14H
InChIKeyHTAVSFLGDFWQDM-UHFFFAOYSA-N
XLogP4.23
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-oxochromen-7-yl) 2-phenylbenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 2-phenylbenzenesulfonate (CID 52565426) is (2-oxochromen-7-yl) 2-phenylbenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-phenylbenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 2-phenylbenzenesulfonate is O=c1ccc2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl) 2-phenylbenzenesulfonate?
The InChIKey is HTAVSFLGDFWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5S/c22-21-13-11-16-10-12-17(14-19(16)25-21)26-27(23,24)20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-14H.
What are the key properties of (2-oxochromen-7-yl) 2-phenylbenzenesulfonate?
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate has a molecular weight of 378.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-phenylbenzenesulfonate is sourced from PubChem (CID 52565426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).