calcium;sodium;tris(2-dodecylbenzenesulfonate)

C54H87CaNaO9S3 — CID 173444028

IUPACcalcium;sodium;tris(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/3C18H30O3S.Ca.Na/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;;;+2;+1/p-3
InChIKeyMMSHGFQOSLOERE-UHFFFAOYSA-K
MW1039.55 g/mol
LogP11.79
Rot. Bonds36

About calcium;sodium;tris(2-dodecylbenzenesulfonate)

calcium;sodium;tris(2-dodecylbenzenesulfonate) (PubChem CID 173444028) has the molecular formula C54H87CaNaO9S3 and a molecular weight of 1039.55 g/mol. Its IUPAC name is calcium;sodium;tris(2-dodecylbenzenesulfonate).

Molecular Properties

Compound Namecalcium;sodium;tris(2-dodecylbenzenesulfonate)
PubChem CID173444028
Molecular FormulaC54H87CaNaO9S3
Molecular Weight1039.55 g/mol
Exact Mass1038.50
IUPAC Namecalcium;sodium;tris(2-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/3C18H30O3S.Ca.Na/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;;;+2;+1/p-3
InChIKeyMMSHGFQOSLOERE-UHFFFAOYSA-K
XLogP11.79
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.55
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;tris(2-dodecylbenzenesulfonate)?
The IUPAC name of calcium;sodium;tris(2-dodecylbenzenesulfonate) (CID 173444028) is calcium;sodium;tris(2-dodecylbenzenesulfonate).
What is the SMILES notation for calcium;sodium;tris(2-dodecylbenzenesulfonate)?
The canonical SMILES for calcium;sodium;tris(2-dodecylbenzenesulfonate) is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;tris(2-dodecylbenzenesulfonate)?
The InChIKey is MMSHGFQOSLOERE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H30O3S.Ca.Na/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;;;+2;+1/p-3.
What are the key properties of calcium;sodium;tris(2-dodecylbenzenesulfonate)?
calcium;sodium;tris(2-dodecylbenzenesulfonate) has a molecular weight of 1039.55 g/mol, XLogP of 11.79, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;tris(2-dodecylbenzenesulfonate) is sourced from PubChem (CID 173444028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).