2-(3-chlorophenyl)-2-oxoethanesulfonic acid

C8H7ClO4S — CID 115040558

IUPAC2-(3-chlorophenyl)-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO4S/c9-7-3-1-2-6(4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)
InChIKeyWWVIBUGVNCOTRZ-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.41
Rot. Bonds3

About 2-(3-chlorophenyl)-2-oxoethanesulfonic acid

2-(3-chlorophenyl)-2-oxoethanesulfonic acid (PubChem CID 115040558) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-oxoethanesulfonic acid
PubChem CID115040558
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name2-(3-chlorophenyl)-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO4S/c9-7-3-1-2-6(4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)
InChIKeyWWVIBUGVNCOTRZ-UHFFFAOYSA-N
XLogP1.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfonyl-1-(3-chlorophenyl)ethanone
CID 64635960
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(3-chlorophenyl)ethanone
CID 64635764
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
7-chloro-1-(3-chlorophenyl)heptan-1-one
CID 24723859
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-(3-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 63411862
2-(4-aminophenyl)-1-(3-chlorophenyl)ethanone
CID 116549576
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
1-(3-chlorophenyl)-2-propan-2-yloxyethanone
CID 43798807

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-oxoethanesulfonic acid (CID 115040558) is 2-(3-chlorophenyl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-oxoethanesulfonic acid?
The InChIKey is WWVIBUGVNCOTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c9-7-3-1-2-6(4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13).
What are the key properties of 2-(3-chlorophenyl)-2-oxoethanesulfonic acid?
2-(3-chlorophenyl)-2-oxoethanesulfonic acid has a molecular weight of 234.66 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 115040558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).