potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate

C11H21KO5S2 — CID 58519995

IUPACpotassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
SMILESCCCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C11H22O5S2.K/c1-4-7-17-9-11(2,3)10(12)16-6-5-8-18(13,14)15;/h4-9H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyALLMJDNDQMJXRO-UHFFFAOYSA-M
MW336.52 g/mol
LogP-1.36
Rot. Bonds9

About potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate

potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate (PubChem CID 58519995) has the molecular formula C11H21KO5S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
PubChem CID58519995
Molecular FormulaC11H21KO5S2
Molecular Weight336.52 g/mol
Exact Mass336.05
IUPAC Namepotassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
SMILESCCCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C11H22O5S2.K/c1-4-7-17-9-11(2,3)10(12)16-6-5-8-18(13,14)15;/h4-9H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyALLMJDNDQMJXRO-UHFFFAOYSA-M
XLogP-1.36
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate
CID 58969688
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
CID 59718245
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate?
The IUPAC name of potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate (CID 58519995) is potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate?
The canonical SMILES for potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate is CCCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate?
The InChIKey is ALLMJDNDQMJXRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O5S2.K/c1-4-7-17-9-11(2,3)10(12)16-6-5-8-18(13,14)15;/h4-9H2,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate?
potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate has a molecular weight of 336.52 g/mol, XLogP of -1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 58519995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).