2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid

C54H94O7S — CID 101309582

IUPAC2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H94O7S/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)/b48-43+,49-44+
InChIKeyNYYHEDXIMKSIJE-RNEVYOTLSA-N
MW887.41 g/mol
LogP17.92
Rot. Bonds45

About 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid

2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309582) has the molecular formula C54H94O7S and a molecular weight of 887.41 g/mol. Its IUPAC name is 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309582
Molecular FormulaC54H94O7S
Molecular Weight887.41 g/mol
Exact Mass886.67
IUPAC Name2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H94O7S/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)/b48-43+,49-44+
InChIKeyNYYHEDXIMKSIJE-RNEVYOTLSA-N
XLogP17.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.41
LogP ≤ 517.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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)-tricos-1-enoxy]carbonyl]benzenesulfonate
CID 101309669
sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308573
2,3-bis[[(E)-tetracos-6-enoxy]carbonyl]benzenesulfonic acid
CID 101309768
2,3-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308976
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
CID 101309788
2,3-bis[[(E)-octadec-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid (CID 101309582) is 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is NYYHEDXIMKSIJE-RNEVYOTLSA-N. The full InChI is InChI=1S/C54H94O7S/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)/b48-43+,49-44+.
What are the key properties of 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 887.41 g/mol, XLogP of 17.92, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).