3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one

C15H9ClO5S — CID 100945200

IUPAC3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClO5S/c16-9-5-7-10(8-6-9)22(19,20)14-13(17)11-3-1-2-4-12(11)21-15(14)18/h1-8,17H
InChIKeyLYHCGTPEXXWICR-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one

3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one (PubChem CID 100945200) has the molecular formula C15H9ClO5S and a molecular weight of 336.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
PubChem CID100945200
Molecular FormulaC15H9ClO5S
Molecular Weight336.75 g/mol
Exact Mass335.99
IUPAC Name3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClO5S/c16-9-5-7-10(8-6-9)22(19,20)14-13(17)11-3-1-2-4-12(11)21-15(14)18/h1-8,17H
InChIKeyLYHCGTPEXXWICR-UHFFFAOYSA-N
XLogP2.98
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
3-(4-chlorophenyl)sulfonylchromen-4-one
CID 154714717
3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
CID 132542987
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
3-[2-(4-chlorophenoxy)acetyl]-4-hydroxychromen-2-one
CID 54684404
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
CID 141482918
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one
CID 132542988
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
CID 54703982

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one (CID 100945200) is 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one?
The InChIKey is LYHCGTPEXXWICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO5S/c16-9-5-7-10(8-6-9)22(19,20)14-13(17)11-3-1-2-4-12(11)21-15(14)18/h1-8,17H.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one?
3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one has a molecular weight of 336.75 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one is sourced from PubChem (CID 100945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).