1-chloro-2-hydroxy-2-oxoethanesulfonate

C2H2ClO5S- — CID 4308192

IUPAC1-chloro-2-hydroxy-2-oxoethanesulfonate
SMILESO=C(O)C(Cl)S(=O)(=O)[O-]
InChIInChI=1S/C2H3ClO5S/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H,6,7,8)/p-1
InChIKeyVRHSKNLJTFSZHK-UHFFFAOYSA-M
MW173.55 g/mol
LogP-0.82
Rot. Bonds2

About 1-chloro-2-hydroxy-2-oxoethanesulfonate

1-chloro-2-hydroxy-2-oxoethanesulfonate (PubChem CID 4308192) has the molecular formula C2H2ClO5S- and a molecular weight of 173.55 g/mol. Its IUPAC name is 1-chloro-2-hydroxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name1-chloro-2-hydroxy-2-oxoethanesulfonate
PubChem CID4308192
Molecular FormulaC2H2ClO5S-
Molecular Weight173.55 g/mol
Exact Mass172.93
IUPAC Name1-chloro-2-hydroxy-2-oxoethanesulfonate
SMILESO=C(O)C(Cl)S(=O)(=O)[O-]
InChIInChI=1S/C2H3ClO5S/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H,6,7,8)/p-1
InChIKeyVRHSKNLJTFSZHK-UHFFFAOYSA-M
XLogP-0.82
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.55
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hydroxy-2-oxoethanesulfonate?
The IUPAC name of 1-chloro-2-hydroxy-2-oxoethanesulfonate (CID 4308192) is 1-chloro-2-hydroxy-2-oxoethanesulfonate.
What is the SMILES notation for 1-chloro-2-hydroxy-2-oxoethanesulfonate?
The canonical SMILES for 1-chloro-2-hydroxy-2-oxoethanesulfonate is O=C(O)C(Cl)S(=O)(=O)[O-].
What is the InChIKey of 1-chloro-2-hydroxy-2-oxoethanesulfonate?
The InChIKey is VRHSKNLJTFSZHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H3ClO5S/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H,6,7,8)/p-1.
What are the key properties of 1-chloro-2-hydroxy-2-oxoethanesulfonate?
1-chloro-2-hydroxy-2-oxoethanesulfonate has a molecular weight of 173.55 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hydroxy-2-oxoethanesulfonate is sourced from PubChem (CID 4308192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).