magnesium 2-dodecyl-2-sulfobutanedioate

C16H28MgO7S — CID 172782522

IUPACmagnesium 2-dodecyl-2-sulfobutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Mg+2]
InChIInChI=1S/C16H30O7S.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;/h2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23);/q;+2/p-2
InChIKeyOLJAERIGUMAZEF-UHFFFAOYSA-L
MW388.77 g/mol
LogP0.43
Rot. Bonds15

About magnesium 2-dodecyl-2-sulfobutanedioate

magnesium 2-dodecyl-2-sulfobutanedioate (PubChem CID 172782522) has the molecular formula C16H28MgO7S and a molecular weight of 388.77 g/mol. Its IUPAC name is magnesium 2-dodecyl-2-sulfobutanedioate.

Molecular Properties

Compound Namemagnesium 2-dodecyl-2-sulfobutanedioate
PubChem CID172782522
Molecular FormulaC16H28MgO7S
Molecular Weight388.77 g/mol
Exact Mass388.14
IUPAC Namemagnesium 2-dodecyl-2-sulfobutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Mg+2]
InChIInChI=1S/C16H30O7S.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;/h2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23);/q;+2/p-2
InChIKeyOLJAERIGUMAZEF-UHFFFAOYSA-L
XLogP0.43
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 50.43
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

2-octyl-2-sulfobutanedioate
CID 19931599
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581
2-decyl-2-sulfobutanedioic acid
CID 19078855
disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
CID 88626398
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
CID 87600511
CID 87600511
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
CID 163214366
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-octyl-2-sulfopentanedioic acid
CID 22413088
sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705

Frequently Asked Questions

What is the IUPAC name of magnesium 2-dodecyl-2-sulfobutanedioate?
The IUPAC name of magnesium 2-dodecyl-2-sulfobutanedioate (CID 172782522) is magnesium 2-dodecyl-2-sulfobutanedioate.
What is the SMILES notation for magnesium 2-dodecyl-2-sulfobutanedioate?
The canonical SMILES for magnesium 2-dodecyl-2-sulfobutanedioate is CCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Mg+2].
What is the InChIKey of magnesium 2-dodecyl-2-sulfobutanedioate?
The InChIKey is OLJAERIGUMAZEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O7S.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;/h2-13H2,1H3,(H,17,18)(H,19,20)(H,21,22,23);/q;+2/p-2.
What are the key properties of magnesium 2-dodecyl-2-sulfobutanedioate?
magnesium 2-dodecyl-2-sulfobutanedioate has a molecular weight of 388.77 g/mol, XLogP of 0.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-dodecyl-2-sulfobutanedioate is sourced from PubChem (CID 172782522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).