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

C24H34O7S — CID 101307902

IUPAC2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCC
InChIInChI=1S/C24H34O7S/c1-3-5-7-9-11-13-18-30-23(25)20-16-15-17-21(32(27,28)29)22(20)24(26)31-19-14-12-10-8-6-4-2/h13-19H,3-12H2,1-2H3,(H,27,28,29)/b18-13+,19-14+
InChIKeyPWXLQMCIPNVWBU-JIBZRZDWSA-N
MW466.60 g/mol
LogP6.22
Rot. Bonds15

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

2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101307902) has the molecular formula C24H34O7S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101307902
Molecular FormulaC24H34O7S
Molecular Weight466.60 g/mol
Exact Mass466.20
IUPAC Name2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCC
InChIInChI=1S/C24H34O7S/c1-3-5-7-9-11-13-18-30-23(25)20-16-15-17-21(32(27,28)29)22(20)24(26)31-19-14-12-10-8-6-4-2/h13-19H,3-12H2,1-2H3,(H,27,28,29)/b18-13+,19-14+
InChIKeyPWXLQMCIPNVWBU-JIBZRZDWSA-N
XLogP6.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.22
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'}

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

2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
CID 101309582
2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
CID 101308958
sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308573
potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate
CID 101309669
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
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)-oct-1-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid (CID 101307902) is 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid is CCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)O/C=C/CCCCCC.
What is the InChIKey of 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is PWXLQMCIPNVWBU-JIBZRZDWSA-N. The full InChI is InChI=1S/C24H34O7S/c1-3-5-7-9-11-13-18-30-23(25)20-16-15-17-21(32(27,28)29)22(20)24(26)31-19-14-12-10-8-6-4-2/h13-19H,3-12H2,1-2H3,(H,27,28,29)/b18-13+,19-14+.
What are the key properties of 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 466.60 g/mol, XLogP of 6.22, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101307902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).