1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone

C15H13ClO4S — CID 62907691

IUPAC1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C15H13ClO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3
InChIKeyYIKNUKRFCKZXKY-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.74
Rot. Bonds4

About 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone

1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone (PubChem CID 62907691) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
PubChem CID62907691
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C15H13ClO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3
InChIKeyYIKNUKRFCKZXKY-UHFFFAOYSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 43807076
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
1-(3-chloro-4-pyridin-3-yloxyphenyl)ethanone
CID 55130531
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
CID 105405826
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807103
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
1-[3-amino-4-(3-chlorophenoxy)phenyl]ethanone
CID 82133162
1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
CID 63533846
(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone
CID 68670033

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone (CID 62907691) is 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cccc(S(C)(=O)=O)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
The InChIKey is YIKNUKRFCKZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-10(17)11-6-7-15(14(16)8-11)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone?
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone has a molecular weight of 324.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone is sourced from PubChem (CID 62907691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).