2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid

C50H86O7S — CID 101309290

IUPAC2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/C
InChIInChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,41-43H,7-40,44-45H2,1-2H3,(H,53,54,55)/b5-3+,6-4+
InChIKeyLODWDWFPPRRGNP-GGWOSOGESA-N
MW831.30 g/mol
LogP15.66
Rot. Bonds41

About 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid

2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101309290) has the molecular formula C50H86O7S and a molecular weight of 831.30 g/mol. Its IUPAC name is 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101309290
Molecular FormulaC50H86O7S
Molecular Weight831.30 g/mol
Exact Mass830.61
IUPAC Name2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/C
InChIInChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,41-43H,7-40,44-45H2,1-2H3,(H,53,54,55)/b5-3+,6-4+
InChIKeyLODWDWFPPRRGNP-GGWOSOGESA-N
XLogP15.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.30
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
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)-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-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
potassium 2,3-bis[[(E)-oct-6-enoxy]carbonyl]benzenesulfonate
CID 101307934
potassium 2,3-bis[[(E)-hexadec-14-enoxy]carbonyl]benzenesulfonate
CID 101308646
sodium 2,3-bis[[(E)-tetradec-12-enoxy]carbonyl]benzenesulfonate
CID 101308379
sodium 2,3-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonate
CID 101309799
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid (CID 101309290) is 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid is C/C=C/CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCCCCCCCC/C=C/C.
What is the InChIKey of 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is LODWDWFPPRRGNP-GGWOSOGESA-N. The full InChI is InChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,41-43H,7-40,44-45H2,1-2H3,(H,53,54,55)/b5-3+,6-4+.
What are the key properties of 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 831.30 g/mol, XLogP of 15.66, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101309290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).