potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate

C34H53KO7S — CID 101308314

IUPACpotassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCC/C=C/CCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCC/C=C/CCCCCC.[K+]
InChIInChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h13-16,25-27H,3-12,17-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b15-13+,16-14+;
InChIKeyFCIAZNPXKBOBQX-ACJWTMPUSA-M
MW644.96 g/mol
LogP6.08
Rot. Bonds25

About potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate

potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308314) has the molecular formula C34H53KO7S and a molecular weight of 644.96 g/mol. Its IUPAC name is potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
PubChem CID101308314
Molecular FormulaC34H53KO7S
Molecular Weight644.96 g/mol
Exact Mass644.31
IUPAC Namepotassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCC/C=C/CCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCC/C=C/CCCCCC.[K+]
InChIInChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h13-16,25-27H,3-12,17-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b15-13+,16-14+;
InChIKeyFCIAZNPXKBOBQX-ACJWTMPUSA-M
XLogP6.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 56.08
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'}

Analyze potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
potassium 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
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)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate (CID 101308314) is potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate is CCCCCC/C=C/CCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCC/C=C/CCCCCC.[K+].
What is the InChIKey of potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate?
The InChIKey is FCIAZNPXKBOBQX-ACJWTMPUSA-M. The full InChI is InChI=1S/C34H54O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h13-16,25-27H,3-12,17-24,28-29H2,1-2H3,(H,37,38,39);/q;+1/p-1/b15-13+,16-14+;.
What are the key properties of potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate?
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate has a molecular weight of 644.96 g/mol, XLogP of 6.08, 25 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)-tridec-6-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).