calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)

C104H178CaO14S2 — CID 101309568

IUPACcalcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.CCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C52H90O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-28,43-44,47H,3-24,29-42,45-46H2,1-2H3,(H,55,56,57);/q;;+2/p-2/b2*27-25+,28-26+;
InChIKeyZUVAVLRTBJFETR-JUYADLCRSA-L
MW1756.77 g/mol
LogP31.82
Rot. Bonds86

About calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)

calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309568) has the molecular formula C104H178CaO14S2 and a molecular weight of 1756.77 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
PubChem CID101309568
Molecular FormulaC104H178CaO14S2
Molecular Weight1756.77 g/mol
Exact Mass1755.23
IUPAC Namecalcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.CCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C52H90O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-28,43-44,47H,3-24,29-42,45-46H2,1-2H3,(H,55,56,57);/q;;+2/p-2/b2*27-25+,28-26+;
InChIKeyZUVAVLRTBJFETR-JUYADLCRSA-L
XLogP31.82
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds86
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.77
LogP ≤ 531.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
calcium bis(3,4-bis[[(E)-dodec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308253
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
calcium bis(3,4-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309576
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
calcium bis(3,4-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309563

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate) (CID 101309568) is calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.CCCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCC/C=C/CCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is ZUVAVLRTBJFETR-JUYADLCRSA-L. The full InChI is InChI=1S/2C52H90O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-58-51(53)49-44-43-48(60(55,56)57)47-50(49)52(54)59-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-28,43-44,47H,3-24,29-42,45-46H2,1-2H3,(H,55,56,57);/q;;+2/p-2/b2*27-25+,28-26+;.
What are the key properties of calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)?
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1756.77 g/mol, XLogP of 31.82, 86 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).