(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate

C22H16O5S — CID 2728772

IUPAC(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O5S/c1-15-11-13-17(14-12-15)28(24,25)27-22-20(23)18-9-5-6-10-19(18)26-21(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyIWCGDOHZQXIFFP-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.54
Rot. Bonds4

About (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate

(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate (PubChem CID 2728772) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate
PubChem CID2728772
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16O5S/c1-15-11-13-17(14-12-15)28(24,25)27-22-20(23)18-9-5-6-10-19(18)26-21(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyIWCGDOHZQXIFFP-UHFFFAOYSA-N
XLogP4.54
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-phenylchromen-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate (CID 2728772) is (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate?
The InChIKey is IWCGDOHZQXIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-15-11-13-17(14-12-15)28(24,25)27-22-20(23)18-9-5-6-10-19(18)26-21(22)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate?
(4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate has a molecular weight of 392.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenylchromen-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2728772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).