3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one

C22H16O5S — CID 132542988

IUPAC3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H16O5S/c1-26-16-13-11-15(12-14-16)20-18-9-5-6-10-19(18)27-22(23)21(20)28(24,25)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyHEDYUBYQCZIVKG-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.30
Rot. Bonds4

About 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one

3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one (PubChem CID 132542988) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one
PubChem CID132542988
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H16O5S/c1-26-16-13-11-15(12-14-16)20-18-9-5-6-10-19(18)27-22(23)21(20)28(24,25)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyHEDYUBYQCZIVKG-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
CID 132542987
3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 23583856
11-(4-methoxyphenyl)-[1]benzofuro[3,2-b]quinoline
CID 11809524
3-(4-methoxyphenyl)-4-(4-methylphenyl)isochromen-1-one
CID 122367134
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran
CID 71608239
3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
CID 100945200
2-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenylfuro[3,2-c]chromen-4-one
CID 177479464
3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
CID 73350860
1,2-bis(benzenesulfonyl)xanthen-9-one
CID 57005073

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one (CID 132542988) is 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one is COc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one?
The InChIKey is HEDYUBYQCZIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-26-16-13-11-15(12-14-16)20-18-9-5-6-10-19(18)27-22(23)21(20)28(24,25)17-7-3-2-4-8-17/h2-14H,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one?
3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one has a molecular weight of 392.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 132542988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).