2,3-bis(dodecoxycarbonyl)benzenesulfonic acid

C32H54O7S — CID 154331341

IUPAC2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-26-38-31(33)28-24-23-25-29(40(35,36)37)30(28)32(34)39-27-22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22,26-27H2,1-2H3,(H,35,36,37)
InChIKeyIYGKSFCFZBPEQV-UHFFFAOYSA-N
MW582.84 g/mol
LogP9.09
Rot. Bonds25

About 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid

2,3-bis(dodecoxycarbonyl)benzenesulfonic acid (PubChem CID 154331341) has the molecular formula C32H54O7S and a molecular weight of 582.84 g/mol. Its IUPAC name is 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
PubChem CID154331341
Molecular FormulaC32H54O7S
Molecular Weight582.84 g/mol
Exact Mass582.36
IUPAC Name2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-26-38-31(33)28-24-23-25-29(40(35,36)37)30(28)32(34)39-27-22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22,26-27H2,1-2H3,(H,35,36,37)
InChIKeyIYGKSFCFZBPEQV-UHFFFAOYSA-N
XLogP9.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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(butoxycarbonyl)benzenesulfonic acid
CID 140519483
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)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
decyl 2-sulfamoylbenzoate
CID 139665617

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid (CID 154331341) is 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid is CCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid?
The InChIKey is IYGKSFCFZBPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-26-38-31(33)28-24-23-25-29(40(35,36)37)30(28)32(34)39-27-22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22,26-27H2,1-2H3,(H,35,36,37).
What are the key properties of 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid?
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid has a molecular weight of 582.84 g/mol, XLogP of 9.09, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(dodecoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 154331341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).