2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride

C23H16Cl2O6S — CID 170537921

IUPAC2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride
SMILESO=c1cc(-c2ccccc2Cl)oc2c(-c3ccc(CCS(=O)(=O)Cl)cc3)c(O)cc(O)c12
InChIInChI=1S/C23H16Cl2O6S/c24-16-4-2-1-3-15(16)20-12-19(28)22-18(27)11-17(26)21(23(22)31-20)14-7-5-13(6-8-14)9-10-32(25,29)30/h1-8,11-12,26-27H,9-10H2
InChIKeyNWYHTGHWXMCOEC-UHFFFAOYSA-N
MW491.35 g/mol
LogP5.30
Rot. Bonds5

About 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride

2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride (PubChem CID 170537921) has the molecular formula C23H16Cl2O6S and a molecular weight of 491.35 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride
PubChem CID170537921
Molecular FormulaC23H16Cl2O6S
Molecular Weight491.35 g/mol
Exact Mass490.00
IUPAC Name2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride
SMILESO=c1cc(-c2ccccc2Cl)oc2c(-c3ccc(CCS(=O)(=O)Cl)cc3)c(O)cc(O)c12
InChIInChI=1S/C23H16Cl2O6S/c24-16-4-2-1-3-15(16)20-12-19(28)22-18(27)11-17(26)21(23(22)31-20)14-7-5-13(6-8-14)9-10-32(25,29)30/h1-8,11-12,26-27H,9-10H2
InChIKeyNWYHTGHWXMCOEC-UHFFFAOYSA-N
XLogP5.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde
CID 164925840
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
CID 89261865
5,7-dihydroxy-2-phenyl-8-thiophen-3-ylchromen-4-one
CID 54769632
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one
CID 118080089
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156840350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride (CID 170537921) is 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride is O=c1cc(-c2ccccc2Cl)oc2c(-c3ccc(CCS(=O)(=O)Cl)cc3)c(O)cc(O)c12.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride?
The InChIKey is NWYHTGHWXMCOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O6S/c24-16-4-2-1-3-15(16)20-12-19(28)22-18(27)11-17(26)21(23(22)31-20)14-7-5-13(6-8-14)9-10-32(25,29)30/h1-8,11-12,26-27H,9-10H2.
What are the key properties of 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride?
2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride has a molecular weight of 491.35 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride is sourced from PubChem (CID 170537921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).