potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate

C10H11KO6S — CID 23699072

IUPACpotassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)(O)C(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H12O6S.K/c1-7-3-5-8(6-4-7)17(14,15)16-10(2,13)9(11)12;/h3-6,13H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyXECNAXHKUYRURC-UHFFFAOYSA-M
MW298.36 g/mol
LogP-3.84
Rot. Bonds4

About potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate

potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 23699072) has the molecular formula C10H11KO6S and a molecular weight of 298.36 g/mol. Its IUPAC name is potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namepotassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID23699072
Molecular FormulaC10H11KO6S
Molecular Weight298.36 g/mol
Exact Mass297.99
IUPAC Namepotassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)(O)C(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H12O6S.K/c1-7-3-5-8(6-4-7)17(14,15)16-10(2,13)9(11)12;/h3-6,13H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyXECNAXHKUYRURC-UHFFFAOYSA-M
XLogP-3.84
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-3.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
CID 174005892
CID 174005892
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
CID 175056612
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
CID 89440328
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026

Frequently Asked Questions

What is the IUPAC name of potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (CID 23699072) is potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OC(C)(O)C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is XECNAXHKUYRURC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O6S.K/c1-7-3-5-8(6-4-7)17(14,15)16-10(2,13)9(11)12;/h3-6,13H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 298.36 g/mol, XLogP of -3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 23699072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).