potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate

C40H65KO7S — CID 101308659

IUPACpotassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
SMILESCCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCC.[K+]
InChIInChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,31-32,35H,3-6,11-30,33-34H2,1-2H3,(H,43,44,45);/q;+1/p-1/b9-7+,10-8+;
InChIKeyVROVEERLVWNSGD-CXDVKTACSA-M
MW729.12 g/mol
LogP8.42
Rot. Bonds31

About potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308659) has the molecular formula C40H65KO7S and a molecular weight of 729.12 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
PubChem CID101308659
Molecular FormulaC40H65KO7S
Molecular Weight729.12 g/mol
Exact Mass728.41
IUPAC Namepotassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate
SMILESCCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCC.[K+]
InChIInChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,31-32,35H,3-6,11-30,33-34H2,1-2H3,(H,43,44,45);/q;+1/p-1/b9-7+,10-8+;
InChIKeyVROVEERLVWNSGD-CXDVKTACSA-M
XLogP8.42
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.12
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Launch Full Analysis

Related Compounds

sodium 3,4-bis[[(E)-tridec-9-enoxy]carbonyl]benzenesulfonate
CID 101308301
sodium 3,4-bis[[(E)-dodec-8-enoxy]carbonyl]benzenesulfonate
CID 101308209
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453
potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
CID 101309370
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737

Frequently Asked Questions

What is the IUPAC name of potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate (CID 101308659) is potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate is CCC/C=C/CCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCC/C=C/CCC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate?
The InChIKey is VROVEERLVWNSGD-CXDVKTACSA-M. The full InChI is InChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-39(41)37-32-31-36(48(43,44)45)35-38(37)40(42)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h7-10,31-32,35H,3-6,11-30,33-34H2,1-2H3,(H,43,44,45);/q;+1/p-1/b9-7+,10-8+;.
What are the key properties of potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate has a molecular weight of 729.12 g/mol, XLogP of 8.42, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-bis[[(E)-hexadec-12-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).