magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate

C26H28MgO6S2 — CID 172972808

IUPACmagnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
SMILESCCC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Mg+2]
InChIInChI=1S/C26H30O6S2.Mg/c1-3-20(22-7-5-4-6-8-22)18-24(23-11-15-26(16-12-23)34(30,31)32)17-19(2)21-9-13-25(14-10-21)33(27,28)29;/h4-16,19-20,24H,3,17-18H2,1-2H3,(H,27,28,29)(H,30,31,32);/q;+2/p-2
InChIKeyUKZMQQOLRFGQPI-UHFFFAOYSA-L
MW524.94 g/mol
LogP4.98
Rot. Bonds10

About magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate

magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate (PubChem CID 172972808) has the molecular formula C26H28MgO6S2 and a molecular weight of 524.94 g/mol. Its IUPAC name is magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate.

Molecular Properties

Compound Namemagnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
PubChem CID172972808
Molecular FormulaC26H28MgO6S2
Molecular Weight524.94 g/mol
Exact Mass524.12
IUPAC Namemagnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
SMILESCCC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Mg+2]
InChIInChI=1S/C26H30O6S2.Mg/c1-3-20(22-7-5-4-6-8-22)18-24(23-11-15-26(16-12-23)34(30,31)32)17-19(2)21-9-13-25(14-10-21)33(27,28)29;/h4-16,19-20,24H,3,17-18H2,1-2H3,(H,27,28,29)(H,30,31,32);/q;+2/p-2
InChIKeyUKZMQQOLRFGQPI-UHFFFAOYSA-L
XLogP4.98
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.94
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
CID 158207148
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
N-(iminomethylidene)-4-(4-phenylhexan-2-yl)benzenesulfonamide
CID 177097702
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-(3,7-diphenylnonan-5-yl)-4-[7-phenyl-1-(2-phenylbutyl)-5-[4-(3-phenylbutyl)phenyl]-3-[4-(2,4,8,10-tetraphenyldodecan-6-yl)phenyl]octyl]benzene
CID 59289101
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984

Frequently Asked Questions

What is the IUPAC name of magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate?
The IUPAC name of magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate (CID 172972808) is magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate.
What is the SMILES notation for magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate?
The canonical SMILES for magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate is CCC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Mg+2].
What is the InChIKey of magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate?
The InChIKey is UKZMQQOLRFGQPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H30O6S2.Mg/c1-3-20(22-7-5-4-6-8-22)18-24(23-11-15-26(16-12-23)34(30,31)32)17-19(2)21-9-13-25(14-10-21)33(27,28)29;/h4-16,19-20,24H,3,17-18H2,1-2H3,(H,27,28,29)(H,30,31,32);/q;+2/p-2.
What are the key properties of magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate?
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate has a molecular weight of 524.94 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate is sourced from PubChem (CID 172972808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).