lithium 2-chloro-2-hydroxypropane-1-sulfonate

C3H6ClLiO4S — CID 172700997

IUPAClithium 2-chloro-2-hydroxypropane-1-sulfonate
SMILESCC(O)(Cl)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H7ClO4S.Li/c1-3(4,5)2-9(6,7)8;/h5H,2H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyCYRJLDPAUXEVGV-UHFFFAOYSA-M
MW180.54 g/mol
LogP-3.52
Rot. Bonds2

About lithium 2-chloro-2-hydroxypropane-1-sulfonate

lithium 2-chloro-2-hydroxypropane-1-sulfonate (PubChem CID 172700997) has the molecular formula C3H6ClLiO4S and a molecular weight of 180.54 g/mol. Its IUPAC name is lithium 2-chloro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namelithium 2-chloro-2-hydroxypropane-1-sulfonate
PubChem CID172700997
Molecular FormulaC3H6ClLiO4S
Molecular Weight180.54 g/mol
Exact Mass179.98
IUPAC Namelithium 2-chloro-2-hydroxypropane-1-sulfonate
SMILESCC(O)(Cl)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H7ClO4S.Li/c1-3(4,5)2-9(6,7)8;/h5H,2H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyCYRJLDPAUXEVGV-UHFFFAOYSA-M
XLogP-3.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
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

trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
2-methyl-2-sulfanylpropane-1-sulfonate
CID 140801867
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
CID 59445695
tert-butylazanium;hydrogen sulfate
CID 24996679
2,5-dichlorohexane-2,5-diol
CID 151144167
potassium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140204
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140205
bis(tetramethylphosphanium);sulfate
CID 87132356
sodium 2-hydroxy-3-methylpentane-2-sulfonate
CID 103574447
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440
2-chloro-2-methylpropane-1-sulfonyl chloride
CID 55280039
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605

Frequently Asked Questions

What is the IUPAC name of lithium 2-chloro-2-hydroxypropane-1-sulfonate?
The IUPAC name of lithium 2-chloro-2-hydroxypropane-1-sulfonate (CID 172700997) is lithium 2-chloro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for lithium 2-chloro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for lithium 2-chloro-2-hydroxypropane-1-sulfonate is CC(O)(Cl)CS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-chloro-2-hydroxypropane-1-sulfonate?
The InChIKey is CYRJLDPAUXEVGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO4S.Li/c1-3(4,5)2-9(6,7)8;/h5H,2H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of lithium 2-chloro-2-hydroxypropane-1-sulfonate?
lithium 2-chloro-2-hydroxypropane-1-sulfonate has a molecular weight of 180.54 g/mol, XLogP of -3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-chloro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 172700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).