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

C72H114CaO14S2 — CID 101308450

IUPACcalcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C36H58O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,27-28,31H,3-20,25-26,29-30H2,1-2H3,(H,39,40,41);/q;;+2/p-2/b2*23-21+,24-22+;
InChIKeyHINGABBCOVOSCN-AFIAZZQBSA-L
MW1307.90 g/mol
LogP19.34
Rot. Bonds54

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

calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308450) has the molecular formula C72H114CaO14S2 and a molecular weight of 1307.90 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308450
Molecular FormulaC72H114CaO14S2
Molecular Weight1307.90 g/mol
Exact Mass1306.73
IUPAC Namecalcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C36H58O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,27-28,31H,3-20,25-26,29-30H2,1-2H3,(H,39,40,41);/q;;+2/p-2/b2*23-21+,24-22+;
InChIKeyHINGABBCOVOSCN-AFIAZZQBSA-L
XLogP19.34
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds54
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.90
LogP ≤ 519.34
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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Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate) (CID 101308450) is calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is HINGABBCOVOSCN-AFIAZZQBSA-L. The full InChI is InChI=1S/2C36H58O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-35(37)33-28-27-32(44(39,40)41)31-34(33)36(38)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,27-28,31H,3-20,25-26,29-30H2,1-2H3,(H,39,40,41);/q;;+2/p-2/b2*23-21+,24-22+;.
What are the key properties of calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)?
calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1307.90 g/mol, XLogP of 19.34, 54 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)-tetradec-3-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).