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

C46H78O7S — CID 101308958

IUPAC2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3,(H,49,50,51)/b40-35+,41-36+
InChIKeyZPXDLJSTSFWAML-GHNPSHHUSA-N
MW775.19 g/mol
LogP14.80
Rot. Bonds37

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

2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101308958) has the molecular formula C46H78O7S and a molecular weight of 775.19 g/mol. Its IUPAC name is 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101308958
Molecular FormulaC46H78O7S
Molecular Weight775.19 g/mol
Exact Mass774.55
IUPAC Name2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3,(H,49,50,51)/b40-35+,41-36+
InChIKeyZPXDLJSTSFWAML-GHNPSHHUSA-N
XLogP14.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 514.80
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)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
CID 101309582
2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
CID 101307902
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-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
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
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)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid (CID 101308958) is 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is ZPXDLJSTSFWAML-GHNPSHHUSA-N. The full InChI is InChI=1S/C46H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3,(H,49,50,51)/b40-35+,41-36+.
What are the key properties of 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 775.19 g/mol, XLogP of 14.80, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101308958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).