2-chloro-2-ethylsulfonylacetic acid

C4H7ClO4S — CID 88794676

IUPAC2-chloro-2-ethylsulfonylacetic acid
SMILESCCS(=O)(=O)C(Cl)C(=O)O
InChIInChI=1S/C4H7ClO4S/c1-2-10(8,9)3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyPQEHIIKAOBKYGU-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.07
Rot. Bonds3

About 2-chloro-2-ethylsulfonylacetic acid

2-chloro-2-ethylsulfonylacetic acid (PubChem CID 88794676) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 2-chloro-2-ethylsulfonylacetic acid.

Molecular Properties

Compound Name2-chloro-2-ethylsulfonylacetic acid
PubChem CID88794676
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name2-chloro-2-ethylsulfonylacetic acid
SMILESCCS(=O)(=O)C(Cl)C(=O)O
InChIInChI=1S/C4H7ClO4S/c1-2-10(8,9)3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyPQEHIIKAOBKYGU-UHFFFAOYSA-N
XLogP0.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-hydroxy-2-oxoethanesulfonate
CID 4308192
(1R)-1-chloro-1-ethylsulfonylethane
CID 94036814
2-chlorosulfonylbutanoic acid
CID 21454133
1-bromo-1-ethylsulfonylpropan-2-one
CID 102549562
1-chloro-1-ethylsulfonylpropan-2-ol
CID 102550019
4-amino-2-ethylsulfonylbutanoic acid
CID 64694447
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
ethyl 2-chloro-2-hexylsulfonylacetate
CID 134891109
1-chloro-1-ethylsulfonylbutane
CID 90481892
2,2-bis(ethylsulfonyl)acetamide
CID 57211118
propanoic acid;1,1,2,2-tetrachloroethane
CID 21185452
2-amino-2-ethylsulfonylacetamide
CID 154362595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-ethylsulfonylacetic acid?
The IUPAC name of 2-chloro-2-ethylsulfonylacetic acid (CID 88794676) is 2-chloro-2-ethylsulfonylacetic acid.
What is the SMILES notation for 2-chloro-2-ethylsulfonylacetic acid?
The canonical SMILES for 2-chloro-2-ethylsulfonylacetic acid is CCS(=O)(=O)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-ethylsulfonylacetic acid?
The InChIKey is PQEHIIKAOBKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO4S/c1-2-10(8,9)3(5)4(6)7/h3H,2H2,1H3,(H,6,7).
What are the key properties of 2-chloro-2-ethylsulfonylacetic acid?
2-chloro-2-ethylsulfonylacetic acid has a molecular weight of 186.62 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethylsulfonylacetic acid is sourced from PubChem (CID 88794676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).