sodium 4-oxo-4-tridecylsulfonyloxybutanoate

C17H31NaO6S — CID 174263731

IUPACsodium 4-oxo-4-tridecylsulfonyloxybutanoate
SMILESCCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C17H32O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-24(21,22)23-17(20)14-13-16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyOLMJAROSJZEKAL-UHFFFAOYSA-M
MW386.49 g/mol
LogP-0.30
Rot. Bonds16

About sodium 4-oxo-4-tridecylsulfonyloxybutanoate

sodium 4-oxo-4-tridecylsulfonyloxybutanoate (PubChem CID 174263731) has the molecular formula C17H31NaO6S and a molecular weight of 386.49 g/mol. Its IUPAC name is sodium 4-oxo-4-tridecylsulfonyloxybutanoate.

Molecular Properties

Compound Namesodium 4-oxo-4-tridecylsulfonyloxybutanoate
PubChem CID174263731
Molecular FormulaC17H31NaO6S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Namesodium 4-oxo-4-tridecylsulfonyloxybutanoate
SMILESCCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C17H32O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-24(21,22)23-17(20)14-13-16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyOLMJAROSJZEKAL-UHFFFAOYSA-M
XLogP-0.30
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 5-0.30
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_1', 'substructure': 'N/A'}

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Related Compounds

bis(tetradecylsulfonyl) butanedioate
CID 57157318
sodium 2-octadecanoyloxysulfonylethanolate
CID 130403945
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
sodium;dodecylsulfonyl acetate;hydride
CID 173360678
sodium 2-dodecanoyloxysulfonylethyl(methyl)azanide
CID 23678907
disodium;butanedioate;dihexyl butanedioate
CID 175362616
2-hydroxyethylsulfonyl hexanoate
CID 23466399
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
lithium;sodium;bis(octadecanoate)
CID 159275770
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
CID 88653422
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxo-4-tridecylsulfonyloxybutanoate?
The IUPAC name of sodium 4-oxo-4-tridecylsulfonyloxybutanoate (CID 174263731) is sodium 4-oxo-4-tridecylsulfonyloxybutanoate.
What is the SMILES notation for sodium 4-oxo-4-tridecylsulfonyloxybutanoate?
The canonical SMILES for sodium 4-oxo-4-tridecylsulfonyloxybutanoate is CCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-oxo-4-tridecylsulfonyloxybutanoate?
The InChIKey is OLMJAROSJZEKAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-24(21,22)23-17(20)14-13-16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-oxo-4-tridecylsulfonyloxybutanoate?
sodium 4-oxo-4-tridecylsulfonyloxybutanoate has a molecular weight of 386.49 g/mol, XLogP of -0.30, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxo-4-tridecylsulfonyloxybutanoate is sourced from PubChem (CID 174263731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).