magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)

C36H50MgO14S2 — CID 87698532

IUPACmagnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.CCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C18H26O7S.Mg/c2*1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyAKHJHJAQQWCFJT-UHFFFAOYSA-L
MW795.22 g/mol
LogP6.19
Rot. Bonds22

About magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)

magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate) (PubChem CID 87698532) has the molecular formula C36H50MgO14S2 and a molecular weight of 795.22 g/mol. Its IUPAC name is magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
PubChem CID87698532
Molecular FormulaC36H50MgO14S2
Molecular Weight795.22 g/mol
Exact Mass794.25
IUPAC Namemagnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.CCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C18H26O7S.Mg/c2*1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyAKHJHJAQQWCFJT-UHFFFAOYSA-L
XLogP6.19
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.22
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 87698149
CID 87698149
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
4-decoxycarbonylphthalic acid
CID 22757980
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)?
The IUPAC name of magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate) (CID 87698532) is magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate).
What is the SMILES notation for magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)?
The canonical SMILES for magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate) is CCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.CCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)[O-])c1.[Mg+2].
What is the InChIKey of magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)?
The InChIKey is AKHJHJAQQWCFJT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H26O7S.Mg/c2*1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)?
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate) has a molecular weight of 795.22 g/mol, XLogP of 6.19, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate) is sourced from PubChem (CID 87698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).