potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate

C40H65KO7S — CID 101308646

IUPACpotassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/C.[K+]
InChIInChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,31-33H,7-30,34-35H2,1-2H3,(H,43,44,45);/q;+1/p-1/b5-3+,6-4+;
InChIKeyVOJVPKASEKVQDJ-WEUBHIEESA-M
MW729.12 g/mol
LogP8.42
Rot. Bonds31

About potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate

potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308646) has the molecular formula C40H65KO7S and a molecular weight of 729.12 g/mol. Its IUPAC name is potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate
PubChem CID101308646
Molecular FormulaC40H65KO7S
Molecular Weight729.12 g/mol
Exact Mass728.41
IUPAC Namepotassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate
SMILESC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/C.[K+]
InChIInChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,31-33H,7-30,34-35H2,1-2H3,(H,43,44,45);/q;+1/p-1/b5-3+,6-4+;
InChIKeyVOJVPKASEKVQDJ-WEUBHIEESA-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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Related Compounds

potassium 2,3-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307934
sodium 2,3-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309799
sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
CID 101308379
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
CID 101308314
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate
CID 101308063
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)
CID 101308159
calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
CID 101308342
calcium bis(2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonate)
CID 101309910

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate (CID 101308646) is potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate is C/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/C.[K+].
What is the InChIKey of potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate?
The InChIKey is VOJVPKASEKVQDJ-WEUBHIEESA-M. The full InChI is InChI=1S/C40H66O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-6,31-33H,7-30,34-35H2,1-2H3,(H,43,44,45);/q;+1/p-1/b5-3+,6-4+;.
What are the key properties of potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate?
potassium 2,3-bis[[(E)-hexadec-14-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 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).