antimony(3+);tris(2-dodecylbenzenesulfonate)

C54H87O9S3Sb — CID 23463604

IUPACantimony(3+);tris(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Sb+3]
InChIInChI=1S/3C18H30O3S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyYKHRNEKJVRGNMA-UHFFFAOYSA-K
MW1098.24 g/mol
LogP14.78
Rot. Bonds36

About antimony(3+);tris(2-dodecylbenzenesulfonate)

antimony(3+);tris(2-dodecylbenzenesulfonate) (PubChem CID 23463604) has the molecular formula C54H87O9S3Sb and a molecular weight of 1098.24 g/mol. Its IUPAC name is antimony(3+);tris(2-dodecylbenzenesulfonate).

Molecular Properties

Compound Nameantimony(3+);tris(2-dodecylbenzenesulfonate)
PubChem CID23463604
Molecular FormulaC54H87O9S3Sb
Molecular Weight1098.24 g/mol
Exact Mass1096.46
IUPAC Nameantimony(3+);tris(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Sb+3]
InChIInChI=1S/3C18H30O3S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyYKHRNEKJVRGNMA-UHFFFAOYSA-K
XLogP14.78
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.24
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554

Frequently Asked Questions

What is the IUPAC name of antimony(3+);tris(2-dodecylbenzenesulfonate)?
The IUPAC name of antimony(3+);tris(2-dodecylbenzenesulfonate) (CID 23463604) is antimony(3+);tris(2-dodecylbenzenesulfonate).
What is the SMILES notation for antimony(3+);tris(2-dodecylbenzenesulfonate)?
The canonical SMILES for antimony(3+);tris(2-dodecylbenzenesulfonate) is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Sb+3].
What is the InChIKey of antimony(3+);tris(2-dodecylbenzenesulfonate)?
The InChIKey is YKHRNEKJVRGNMA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H30O3S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3.
What are the key properties of antimony(3+);tris(2-dodecylbenzenesulfonate)?
antimony(3+);tris(2-dodecylbenzenesulfonate) has a molecular weight of 1098.24 g/mol, XLogP of 14.78, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for antimony(3+);tris(2-dodecylbenzenesulfonate) is sourced from PubChem (CID 23463604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).