sodium 4-decoxy-4-oxo-3-sulfobutanoate

C14H25NaO7S — CID 161399413

IUPACsodium 4-decoxy-4-oxo-3-sulfobutanoate
SMILESCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-2-3-4-5-6-7-8-9-10-21-14(17)12(11-13(15)16)22(18,19)20;/h12H,2-11H2,1H3,(H,15,16)(H,18,19,20);/q;+1/p-1
InChIKeyVUAPWJOZAXCYTE-UHFFFAOYSA-M
MW360.40 g/mol
LogP-1.93
Rot. Bonds13

About sodium 4-decoxy-4-oxo-3-sulfobutanoate

sodium 4-decoxy-4-oxo-3-sulfobutanoate (PubChem CID 161399413) has the molecular formula C14H25NaO7S and a molecular weight of 360.40 g/mol. Its IUPAC name is sodium 4-decoxy-4-oxo-3-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-decoxy-4-oxo-3-sulfobutanoate
PubChem CID161399413
Molecular FormulaC14H25NaO7S
Molecular Weight360.40 g/mol
Exact Mass360.12
IUPAC Namesodium 4-decoxy-4-oxo-3-sulfobutanoate
SMILESCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-2-3-4-5-6-7-8-9-10-21-14(17)12(11-13(15)16)22(18,19)20;/h12H,2-11H2,1H3,(H,15,16)(H,18,19,20);/q;+1/p-1
InChIKeyVUAPWJOZAXCYTE-UHFFFAOYSA-M
XLogP-1.93
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
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

sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327

Frequently Asked Questions

What is the IUPAC name of sodium 4-decoxy-4-oxo-3-sulfobutanoate?
The IUPAC name of sodium 4-decoxy-4-oxo-3-sulfobutanoate (CID 161399413) is sodium 4-decoxy-4-oxo-3-sulfobutanoate.
What is the SMILES notation for sodium 4-decoxy-4-oxo-3-sulfobutanoate?
The canonical SMILES for sodium 4-decoxy-4-oxo-3-sulfobutanoate is CCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-decoxy-4-oxo-3-sulfobutanoate?
The InChIKey is VUAPWJOZAXCYTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O7S.Na/c1-2-3-4-5-6-7-8-9-10-21-14(17)12(11-13(15)16)22(18,19)20;/h12H,2-11H2,1H3,(H,15,16)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-decoxy-4-oxo-3-sulfobutanoate?
sodium 4-decoxy-4-oxo-3-sulfobutanoate has a molecular weight of 360.40 g/mol, XLogP of -1.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-decoxy-4-oxo-3-sulfobutanoate is sourced from PubChem (CID 161399413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).