1-(4-chlorophenyl)sulfonylethanone

C8H7ClO3S — CID 117037069

IUPAC1-(4-chlorophenyl)sulfonylethanone
SMILESCC(=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3S/c1-6(10)13(11,12)8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyBKLYKQKVFYHUDC-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.66
Rot. Bonds1

About 1-(4-chlorophenyl)sulfonylethanone

1-(4-chlorophenyl)sulfonylethanone (PubChem CID 117037069) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonylethanone
PubChem CID117037069
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name1-(4-chlorophenyl)sulfonylethanone
SMILESCC(=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3S/c1-6(10)13(11,12)8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyBKLYKQKVFYHUDC-UHFFFAOYSA-N
XLogP1.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)sulfonylacetamide
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cadmium;4-chlorobenzenesulfonic acid
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4-chlorobenzenesulfonic acid;methylsulfanylmethane
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1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
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CID 159988924
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-(4-chlorophenyl)sulfonylethanone (CID 117037069) is 1-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-chlorophenyl)sulfonylethanone is CC(=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonylethanone?
The InChIKey is BKLYKQKVFYHUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-6(10)13(11,12)8-4-2-7(9)3-5-8/h2-5H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonylethanone?
1-(4-chlorophenyl)sulfonylethanone has a molecular weight of 218.66 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 117037069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).