magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)

C36H50MgO14S2 — CID 87698263

IUPACmagnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
SMILESCC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.CC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C18H26O7S.Mg/c2*1-12(2)5-7-24-17(19)14-9-15(11-16(10-14)26(21,22)23)18(20)25-8-6-13(3)4;/h2*9-13H,5-8H2,1-4H3,(H,21,22,23);/q;;+2/p-2
InChIKeyKZCIWXKRDWPOKL-UHFFFAOYSA-L
MW795.22 g/mol
LogP5.61
Rot. Bonds18

About magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)

magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate) (PubChem CID 87698263) has the molecular formula C36H50MgO14S2 and a molecular weight of 795.22 g/mol. Its IUPAC name is magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
PubChem CID87698263
Molecular FormulaC36H50MgO14S2
Molecular Weight795.22 g/mol
Exact Mass794.25
IUPAC Namemagnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
SMILESCC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.CC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C18H26O7S.Mg/c2*1-12(2)5-7-24-17(19)14-9-15(11-16(10-14)26(21,22)23)18(20)25-8-6-13(3)4;/h2*9-13H,5-8H2,1-4H3,(H,21,22,23);/q;;+2/p-2
InChIKeyKZCIWXKRDWPOKL-UHFFFAOYSA-L
XLogP5.61
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.22
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 160726005
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672

Frequently Asked Questions

What is the IUPAC name of magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)?
The IUPAC name of magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate) (CID 87698263) is magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate).
What is the SMILES notation for magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)?
The canonical SMILES for magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate) is CC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.CC(C)CCOC(=O)c1cc(C(=O)OCCC(C)C)cc(S(=O)(=O)[O-])c1.[Mg+2].
What is the InChIKey of magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)?
The InChIKey is KZCIWXKRDWPOKL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H26O7S.Mg/c2*1-12(2)5-7-24-17(19)14-9-15(11-16(10-14)26(21,22)23)18(20)25-8-6-13(3)4;/h2*9-13H,5-8H2,1-4H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)?
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate) has a molecular weight of 795.22 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate) is sourced from PubChem (CID 87698263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).