1-(3-chloro-4-methoxyphenyl)sulfonylethanone

C9H9ClO4S — CID 117037093

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonylethanone
SMILESCOc1ccc(S(=O)(=O)C(C)=O)cc1Cl
InChIInChI=1S/C9H9ClO4S/c1-6(11)15(12,13)7-3-4-9(14-2)8(10)5-7/h3-5H,1-2H3
InChIKeyDIALWCWNWCWEJS-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.67
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)sulfonylethanone

1-(3-chloro-4-methoxyphenyl)sulfonylethanone (PubChem CID 117037093) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonylethanone
PubChem CID117037093
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonylethanone
SMILESCOc1ccc(S(=O)(=O)C(C)=O)cc1Cl
InChIInChI=1S/C9H9ClO4S/c1-6(11)15(12,13)7-3-4-9(14-2)8(10)5-7/h3-5H,1-2H3
InChIKeyDIALWCWNWCWEJS-UHFFFAOYSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
3-chloro-N-(2,6-dichlorophenyl)-4-methoxybenzenesulfonamide
CID 113098935
2-chloro-1-methoxy-4-prop-2-ynylsulfonylbenzene
CID 82368780
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 37498559
N-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 113093841
3-chloro-N-(5-chloro-2-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 5202468

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonylethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonylethanone (CID 117037093) is 1-(3-chloro-4-methoxyphenyl)sulfonylethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonylethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonylethanone is COc1ccc(S(=O)(=O)C(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonylethanone?
The InChIKey is DIALWCWNWCWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6(11)15(12,13)7-3-4-9(14-2)8(10)5-7/h3-5H,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonylethanone?
1-(3-chloro-4-methoxyphenyl)sulfonylethanone has a molecular weight of 248.69 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonylethanone is sourced from PubChem (CID 117037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).