calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)

C56H82CaO14S2 — CID 101308090

IUPACcalcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)
SMILESCC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.CC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.[Ca+2]
InChIInChI=1S/2C28H42O7S.Ca/c2*1-3-5-7-9-11-13-15-17-21-34-27(29)25-20-19-24(36(31,32)33)23-26(25)28(30)35-22-18-16-14-12-10-8-6-4-2;/h2*5-8,19-20,23H,3-4,9-18,21-22H2,1-2H3,(H,31,32,33);/q;;+2/p-2/b2*7-5+,8-6+;
InChIKeyNBFNEGXMWIJSRB-XVGSOSPHSA-L
MW1083.47 g/mol
LogP13.09
Rot. Bonds38

About calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)

calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308090) has the molecular formula C56H82CaO14S2 and a molecular weight of 1083.47 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308090
Molecular FormulaC56H82CaO14S2
Molecular Weight1083.47 g/mol
Exact Mass1082.48
IUPAC Namecalcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)
SMILESCC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.CC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.[Ca+2]
InChIInChI=1S/2C28H42O7S.Ca/c2*1-3-5-7-9-11-13-15-17-21-34-27(29)25-20-19-24(36(31,32)33)23-26(25)28(30)35-22-18-16-14-12-10-8-6-4-2;/h2*5-8,19-20,23H,3-4,9-18,21-22H2,1-2H3,(H,31,32,33);/q;;+2/p-2/b2*7-5+,8-6+;
InChIKeyNBFNEGXMWIJSRB-XVGSOSPHSA-L
XLogP13.09
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.47
LogP ≤ 513.09
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)-nonadec-16-enoxy]carbonyl]benzenesulfonate)
CID 101309098
potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
CID 101309370
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
calcium bis(3,4-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309576
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
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
potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308659
sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
CID 101308301

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate) (CID 101308090) is calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate) is CC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.CC/C=C/CCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCC/C=C/CC.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is NBFNEGXMWIJSRB-XVGSOSPHSA-L. The full InChI is InChI=1S/2C28H42O7S.Ca/c2*1-3-5-7-9-11-13-15-17-21-34-27(29)25-20-19-24(36(31,32)33)23-26(25)28(30)35-22-18-16-14-12-10-8-6-4-2;/h2*5-8,19-20,23H,3-4,9-18,21-22H2,1-2H3,(H,31,32,33);/q;;+2/p-2/b2*7-5+,8-6+;.
What are the key properties of calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate)?
calcium bis(3,4-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1083.47 g/mol, XLogP of 13.09, 38 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)-dec-7-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).