potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate

C54H93KO7S — CID 101309669

IUPACpotassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC.[K+]
InChIInChI=1S/C54H94O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-60-53(55)50-46-45-47-51(62(57,58)59)52(50)54(56)61-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43-49H,3-42H2,1-2H3,(H,57,58,59);/q;+1/p-1/b48-43+,49-44+;
InChIKeyPTOFHTDOMSOFCD-PBONBYELSA-M
MW925.50 g/mol
LogP14.58
Rot. Bonds45

About potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate

potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309669) has the molecular formula C54H93KO7S and a molecular weight of 925.50 g/mol. Its IUPAC name is potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate
PubChem CID101309669
Molecular FormulaC54H93KO7S
Molecular Weight925.50 g/mol
Exact Mass924.63
IUPAC Namepotassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC.[K+]
InChIInChI=1S/C54H94O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-60-53(55)50-46-45-47-51(62(57,58)59)52(50)54(56)61-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43-49H,3-42H2,1-2H3,(H,57,58,59);/q;+1/p-1/b48-43+,49-44+;
InChIKeyPTOFHTDOMSOFCD-PBONBYELSA-M
XLogP14.58
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.50
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308573
2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
CID 101309582
2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
CID 101307902
2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
CID 101308958
potassium 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
potassium 2,3-bis[[(E)-octadec-2-enoxy]carbonyl]benzenesulfonate
CID 101308890
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
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
CID 101309374
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)-tricos-1-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate (CID 101309669) is potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC.[K+].
What is the InChIKey of potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate?
The InChIKey is PTOFHTDOMSOFCD-PBONBYELSA-M. The full InChI is InChI=1S/C54H94O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-60-53(55)50-46-45-47-51(62(57,58)59)52(50)54(56)61-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43-49H,3-42H2,1-2H3,(H,57,58,59);/q;+1/p-1/b48-43+,49-44+;.
What are the key properties of potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate?
potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate has a molecular weight of 925.50 g/mol, XLogP of 14.58, 45 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)-tricos-1-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).