7-methoxy-3-phenyl-4-sulfonylchromen-2-one

C16H12O5S — CID 88798023

IUPAC7-methoxy-3-phenyl-4-sulfonylchromen-2-one
SMILESCOc1ccc2c(c1)OC(=O)C(c1ccccc1)C2=S(=O)=O
InChIInChI=1S/C16H12O5S/c1-20-11-7-8-12-13(9-11)21-16(17)14(15(12)22(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3
InChIKeyAHHLRELWOCKYSC-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.80
Rot. Bonds2

About 7-methoxy-3-phenyl-4-sulfonylchromen-2-one

7-methoxy-3-phenyl-4-sulfonylchromen-2-one (PubChem CID 88798023) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-4-sulfonylchromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-phenyl-4-sulfonylchromen-2-one
PubChem CID88798023
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name7-methoxy-3-phenyl-4-sulfonylchromen-2-one
SMILESCOc1ccc2c(c1)OC(=O)C(c1ccccc1)C2=S(=O)=O
InChIInChI=1S/C16H12O5S/c1-20-11-7-8-12-13(9-11)21-16(17)14(15(12)22(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3
InChIKeyAHHLRELWOCKYSC-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-phenyl-4-sulfonylchromen-2-one?
The IUPAC name of 7-methoxy-3-phenyl-4-sulfonylchromen-2-one (CID 88798023) is 7-methoxy-3-phenyl-4-sulfonylchromen-2-one.
What is the SMILES notation for 7-methoxy-3-phenyl-4-sulfonylchromen-2-one?
The canonical SMILES for 7-methoxy-3-phenyl-4-sulfonylchromen-2-one is COc1ccc2c(c1)OC(=O)C(c1ccccc1)C2=S(=O)=O.
What is the InChIKey of 7-methoxy-3-phenyl-4-sulfonylchromen-2-one?
The InChIKey is AHHLRELWOCKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-20-11-7-8-12-13(9-11)21-16(17)14(15(12)22(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3.
What are the key properties of 7-methoxy-3-phenyl-4-sulfonylchromen-2-one?
7-methoxy-3-phenyl-4-sulfonylchromen-2-one has a molecular weight of 316.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-4-sulfonylchromen-2-one is sourced from PubChem (CID 88798023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).