potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate

C50H85KO7S — CID 101309370

IUPACpotassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
SMILESCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CC.[K+]
InChIInChI=1S/C50H86O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h5-8,41-42,45H,3-4,9-40,43-44H2,1-2H3,(H,53,54,55);/q;+1/p-1/b7-5+,8-6+;
InChIKeyPATKCGVVEKBKHO-PUFOULASSA-M
MW869.39 g/mol
LogP12.32
Rot. Bonds41

About potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate

potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate (PubChem CID 101309370) has the molecular formula C50H85KO7S and a molecular weight of 869.39 g/mol. Its IUPAC name is potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
PubChem CID101309370
Molecular FormulaC50H85KO7S
Molecular Weight869.39 g/mol
Exact Mass868.57
IUPAC Namepotassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate
SMILESCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CC.[K+]
InChIInChI=1S/C50H86O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h5-8,41-42,45H,3-4,9-40,43-44H2,1-2H3,(H,53,54,55);/q;+1/p-1/b7-5+,8-6+;
InChIKeyPATKCGVVEKBKHO-PUFOULASSA-M
XLogP12.32
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.39
LogP ≤ 512.32
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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Frequently Asked Questions

What is the IUPAC name of potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate (CID 101309370) is potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate is CC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CC.[K+].
What is the InChIKey of potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate?
The InChIKey is PATKCGVVEKBKHO-PUFOULASSA-M. The full InChI is InChI=1S/C50H86O7S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h5-8,41-42,45H,3-4,9-40,43-44H2,1-2H3,(H,53,54,55);/q;+1/p-1/b7-5+,8-6+;.
What are the key properties of potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate?
potassium 3,4-bis[[(E)-henicos-18-enoxy]carbonyl]benzenesulfonate has a molecular weight of 869.39 g/mol, XLogP of 12.32, 41 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)-henicos-18-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101309370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).