cerium(4+);tetrakis(4-dodecylbenzenesulfonate)

C72H116CeO12S4 — CID 56843106

IUPACcerium(4+);tetrakis(4-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ce+4]
InChIInChI=1S/4C18H30O3S.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h4*13-16H,2-12H2,1H3,(H,19,20,21);/q;;;;+4/p-4
InChIKeyKXNKTYXREIUGSS-UHFFFAOYSA-J
MW1442.09 g/mol
LogP20.22
Rot. Bonds48

About cerium(4+);tetrakis(4-dodecylbenzenesulfonate)

cerium(4+);tetrakis(4-dodecylbenzenesulfonate) (PubChem CID 56843106) has the molecular formula C72H116CeO12S4 and a molecular weight of 1442.09 g/mol. Its IUPAC name is cerium(4+);tetrakis(4-dodecylbenzenesulfonate).

Molecular Properties

Compound Namecerium(4+);tetrakis(4-dodecylbenzenesulfonate)
PubChem CID56843106
Molecular FormulaC72H116CeO12S4
Molecular Weight1442.09 g/mol
Exact Mass1440.64
IUPAC Namecerium(4+);tetrakis(4-dodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ce+4]
InChIInChI=1S/4C18H30O3S.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h4*13-16H,2-12H2,1H3,(H,19,20,21);/q;;;;+4/p-4
InChIKeyKXNKTYXREIUGSS-UHFFFAOYSA-J
XLogP20.22
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.09
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of cerium(4+);tetrakis(4-dodecylbenzenesulfonate)?
The IUPAC name of cerium(4+);tetrakis(4-dodecylbenzenesulfonate) (CID 56843106) is cerium(4+);tetrakis(4-dodecylbenzenesulfonate).
What is the SMILES notation for cerium(4+);tetrakis(4-dodecylbenzenesulfonate)?
The canonical SMILES for cerium(4+);tetrakis(4-dodecylbenzenesulfonate) is CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ce+4].
What is the InChIKey of cerium(4+);tetrakis(4-dodecylbenzenesulfonate)?
The InChIKey is KXNKTYXREIUGSS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H30O3S.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h4*13-16H,2-12H2,1H3,(H,19,20,21);/q;;;;+4/p-4.
What are the key properties of cerium(4+);tetrakis(4-dodecylbenzenesulfonate)?
cerium(4+);tetrakis(4-dodecylbenzenesulfonate) has a molecular weight of 1442.09 g/mol, XLogP of 20.22, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(4+);tetrakis(4-dodecylbenzenesulfonate) is sourced from PubChem (CID 56843106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).