potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate

C8H15KO5S — CID 58819367

IUPACpotassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H16O5S.K/c1-3-7(2)8(9)13-5-4-6-14(10,11)12;/h7H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyHVTVCJUUMXEHIG-UHFFFAOYSA-M
MW262.37 g/mol
LogP-2.48
Rot. Bonds6

About potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate

potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate (PubChem CID 58819367) has the molecular formula C8H15KO5S and a molecular weight of 262.37 g/mol. Its IUPAC name is potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
PubChem CID58819367
Molecular FormulaC8H15KO5S
Molecular Weight262.37 g/mol
Exact Mass262.03
IUPAC Namepotassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H16O5S.K/c1-3-7(2)8(9)13-5-4-6-14(10,11)12;/h7H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyHVTVCJUUMXEHIG-UHFFFAOYSA-M
XLogP-2.48
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
propyl (2R)-2-methylbutanoate
CID 86306230
3-(2,5-dihydroxypyrrol-1-yl)oxysulfonylpropyl 2-methylbutanoate
CID 91210028
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
3-cyanopropyl 2-methylbutanoate
CID 59866982
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate (CID 58819367) is potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate is CCC(C)C(=O)OCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The InChIKey is HVTVCJUUMXEHIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S.K/c1-3-7(2)8(9)13-5-4-6-14(10,11)12;/h7H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate?
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate has a molecular weight of 262.37 g/mol, XLogP of -2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 58819367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).