1-(2-chlorophenyl)-2-oxoethanesulfonic acid

C8H7ClO4S — CID 54513832

IUPAC1-(2-chlorophenyl)-2-oxoethanesulfonic acid
SMILESO=CC(c1ccccc1Cl)S(=O)(=O)O
InChIInChI=1S/C8H7ClO4S/c9-7-4-2-1-3-6(7)8(5-10)14(11,12)13/h1-5,8H,(H,11,12,13)
InChIKeyJKFMZSWHSMPHSB-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.47
Rot. Bonds3

About 1-(2-chlorophenyl)-2-oxoethanesulfonic acid

1-(2-chlorophenyl)-2-oxoethanesulfonic acid (PubChem CID 54513832) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-oxoethanesulfonic acid
PubChem CID54513832
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name1-(2-chlorophenyl)-2-oxoethanesulfonic acid
SMILESO=CC(c1ccccc1Cl)S(=O)(=O)O
InChIInChI=1S/C8H7ClO4S/c9-7-4-2-1-3-6(7)8(5-10)14(11,12)13/h1-5,8H,(H,11,12,13)
InChIKeyJKFMZSWHSMPHSB-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
4-amino-2-(2-chlorophenyl)butanal
CID 134207919
2-(2-chlorophenyl)-2-fluoroacetamide
CID 115017416
1,3-dichloro-1,3-bis(2-chlorophenyl)propan-2-one
CID 172741718
2-(2-chlorophenyl)-2-dimethoxyphosphorylacetaldehyde
CID 88599323
2-(2-chlorophenyl)-2-cyclohexylacetaldehyde
CID 105498571
(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid
CID 106435641
2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid
CID 174897438
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
2-(2-chlorophenyl)-2-hydroxyacetic acid;copper
CID 174872808
(2R)-2-(2-chlorophenyl)-2-hydroxyacetate
CID 6922876
1-phenylprop-2-ene-1-sulfonic acid
CID 158794272

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-oxoethanesulfonic acid?
The IUPAC name of 1-(2-chlorophenyl)-2-oxoethanesulfonic acid (CID 54513832) is 1-(2-chlorophenyl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-2-oxoethanesulfonic acid?
The canonical SMILES for 1-(2-chlorophenyl)-2-oxoethanesulfonic acid is O=CC(c1ccccc1Cl)S(=O)(=O)O.
What is the InChIKey of 1-(2-chlorophenyl)-2-oxoethanesulfonic acid?
The InChIKey is JKFMZSWHSMPHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c9-7-4-2-1-3-6(7)8(5-10)14(11,12)13/h1-5,8H,(H,11,12,13).
What are the key properties of 1-(2-chlorophenyl)-2-oxoethanesulfonic acid?
1-(2-chlorophenyl)-2-oxoethanesulfonic acid has a molecular weight of 234.66 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 54513832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).