sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate

C28H53NaO11S — CID 157219630

IUPACsodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/2C12H24O2.C4H6O7S.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2(4(7)8)12(9,10)11;/h2*2-11H2,1H3,(H,13,14);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;;;+1/p-1
InChIKeyWQHKDQCDBNMSEE-UHFFFAOYSA-M
MW620.78 g/mol
LogP2.46
Rot. Bonds24

About sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate

sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate (PubChem CID 157219630) has the molecular formula C28H53NaO11S and a molecular weight of 620.78 g/mol. Its IUPAC name is sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate.

Molecular Properties

Compound Namesodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
PubChem CID157219630
Molecular FormulaC28H53NaO11S
Molecular Weight620.78 g/mol
Exact Mass620.32
IUPAC Namesodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/2C12H24O2.C4H6O7S.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2(4(7)8)12(9,10)11;/h2*2-11H2,1H3,(H,13,14);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;;;+1/p-1
InChIKeyWQHKDQCDBNMSEE-UHFFFAOYSA-M
XLogP2.46
TPSA206.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

disodium;hexadecane;2-sulfobutanedioate
CID 173377291
sodium 2-sulfododecanoate
CID 23687743
dodecanamide;2-sulfobutanedioic acid
CID 22635291
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
sodium;octadecanoic acid;acetate
CID 174431188
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
potassium 2-sulfohexadecanoate
CID 87204101
calcium bis(2-sulfohexadecanoate)
CID 139656098
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
sodium;docosanoic acid;octadecanoate
CID 174660155

Frequently Asked Questions

What is the IUPAC name of sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate?
The IUPAC name of sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate (CID 157219630) is sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate.
What is the SMILES notation for sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate?
The canonical SMILES for sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate?
The InChIKey is WQHKDQCDBNMSEE-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H24O2.C4H6O7S.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2(4(7)8)12(9,10)11;/h2*2-11H2,1H3,(H,13,14);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;;;+1/p-1.
What are the key properties of sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate?
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate has a molecular weight of 620.78 g/mol, XLogP of 2.46, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate is sourced from PubChem (CID 157219630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).