sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate

C4H6ClNaO5S — CID 176908289

IUPACsodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(CCl)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO5S.Na/c5-1-3(4(6)7)2-11(8,9)10;/h3H,1-2H2,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyZDQXHOFGSXQTBT-UHFFFAOYSA-M
MW224.60 g/mol
LogP-3.52
Rot. Bonds4

About sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate

sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate (PubChem CID 176908289) has the molecular formula C4H6ClNaO5S and a molecular weight of 224.60 g/mol. Its IUPAC name is sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
PubChem CID176908289
Molecular FormulaC4H6ClNaO5S
Molecular Weight224.60 g/mol
Exact Mass223.95
IUPAC Namesodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(CCl)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO5S.Na/c5-1-3(4(6)7)2-11(8,9)10;/h3H,1-2H2,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyZDQXHOFGSXQTBT-UHFFFAOYSA-M
XLogP-3.52
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 5-3.52
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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Related Compounds

2-(chloromethyl)pent-4-ynoic acid
CID 175138142
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
disodium;propane-1,2-disulfonate
CID 23131501
1-chloro-2-hydroxy-2-oxoethanesulfonate
CID 4308192
sodium;3-chloro-2-hydroxypropanoic acid;hydride
CID 175406960
2-(6-chlorohexyl)icosanoic acid
CID 175197991
calcium chloromethanesulfonate
CID 88795152
tetrasodium;carbonate;sulfate;hydrate
CID 86598986
2,3-bis(sulfanyl)butane-1,4-disulfonate
CID 22922961
(2-chloro-1-hydroxyethoxy)methanesulfonate
CID 21362396
sodium;hydrogen peroxide;hydrogen sulfate
CID 159927283
disodium;dioxido-oxo-sulfanylidene-λ6-sulfane;2-hydroxypropanoic acid
CID 162247764

Frequently Asked Questions

What is the IUPAC name of sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate?
The IUPAC name of sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate (CID 176908289) is sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate?
The canonical SMILES for sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate is O=C(O)C(CCl)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate?
The InChIKey is ZDQXHOFGSXQTBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO5S.Na/c5-1-3(4(6)7)2-11(8,9)10;/h3H,1-2H2,(H,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate?
sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate has a molecular weight of 224.60 g/mol, XLogP of -3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 176908289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).