calcium bis(2-triacontylbenzenesulfonate)

C72H130CaO6S2 — CID 101306376

IUPACcalcium bis(2-triacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C36H66O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-33-30-31-34-36(35)40(37,38)39;/h2*30-31,33-34H,2-29,32H2,1H3,(H,37,38,39);/q;;+2/p-2
InChIKeyZKVKHDKXNOKNEB-UHFFFAOYSA-L
MW1196.04 g/mol
LogP23.77
Rot. Bonds60

About calcium bis(2-triacontylbenzenesulfonate)

calcium bis(2-triacontylbenzenesulfonate) (PubChem CID 101306376) has the molecular formula C72H130CaO6S2 and a molecular weight of 1196.04 g/mol. Its IUPAC name is calcium bis(2-triacontylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2-triacontylbenzenesulfonate)
PubChem CID101306376
Molecular FormulaC72H130CaO6S2
Molecular Weight1196.04 g/mol
Exact Mass1194.89
IUPAC Namecalcium bis(2-triacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C36H66O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-33-30-31-34-36(35)40(37,38)39;/h2*30-31,33-34H,2-29,32H2,1H3,(H,37,38,39);/q;;+2/p-2
InChIKeyZKVKHDKXNOKNEB-UHFFFAOYSA-L
XLogP23.77
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.04
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-triacontylbenzenesulfonate)?
The IUPAC name of calcium bis(2-triacontylbenzenesulfonate) (CID 101306376) is calcium bis(2-triacontylbenzenesulfonate).
What is the SMILES notation for calcium bis(2-triacontylbenzenesulfonate)?
The canonical SMILES for calcium bis(2-triacontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-triacontylbenzenesulfonate)?
The InChIKey is ZKVKHDKXNOKNEB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H66O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-33-30-31-34-36(35)40(37,38)39;/h2*30-31,33-34H,2-29,32H2,1H3,(H,37,38,39);/q;;+2/p-2.
What are the key properties of calcium bis(2-triacontylbenzenesulfonate)?
calcium bis(2-triacontylbenzenesulfonate) has a molecular weight of 1196.04 g/mol, XLogP of 23.77, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-triacontylbenzenesulfonate) is sourced from PubChem (CID 101306376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).