calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)

C60H90CaO14S2 — CID 101308159

IUPACcalcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)
SMILESCCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.CCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.[Ca+2]
InChIInChI=1S/2C30H46O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-24-36-29(31)26-22-21-23-27(38(33,34)35)28(26)30(32)37-25-20-18-16-14-12-10-8-6-4-2;/h2*7-10,21-23H,3-6,11-20,24-25H2,1-2H3,(H,33,34,35);/q;;+2/p-2/b2*9-7+,10-8+;
InChIKeyKSFNXWIFABLUSX-XQCQJBKUSA-L
MW1139.58 g/mol
LogP14.65
Rot. Bonds42

About calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)

calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308159) has the molecular formula C60H90CaO14S2 and a molecular weight of 1139.58 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308159
Molecular FormulaC60H90CaO14S2
Molecular Weight1139.58 g/mol
Exact Mass1138.54
IUPAC Namecalcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)
SMILESCCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.CCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.[Ca+2]
InChIInChI=1S/2C30H46O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-24-36-29(31)26-22-21-23-27(38(33,34)35)28(26)30(32)37-25-20-18-16-14-12-10-8-6-4-2;/h2*7-10,21-23H,3-6,11-20,24-25H2,1-2H3,(H,33,34,35);/q;;+2/p-2/b2*9-7+,10-8+;
InChIKeyKSFNXWIFABLUSX-XQCQJBKUSA-L
XLogP14.65
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.58
LogP ≤ 514.65
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

sodium 2,3-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
CID 101308595
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonate)
CID 101309910
calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308931
calcium bis(2,3-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
CID 101308275
calcium bis(2,3-bis[[(E)-dodec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308247
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate) (CID 101308159) is calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate) is CCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.CCC/C=C/CCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCC/C=C/CCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is KSFNXWIFABLUSX-XQCQJBKUSA-L. The full InChI is InChI=1S/2C30H46O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-24-36-29(31)26-22-21-23-27(38(33,34)35)28(26)30(32)37-25-20-18-16-14-12-10-8-6-4-2;/h2*7-10,21-23H,3-6,11-20,24-25H2,1-2H3,(H,33,34,35);/q;;+2/p-2/b2*9-7+,10-8+;.
What are the key properties of calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1139.58 g/mol, XLogP of 14.65, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).