3,4-bis(dodecoxycarbonyl)benzenesulfonic acid

C32H54O7S — CID 22078096

IUPAC3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,35,36,37)
InChIKeyXECWCTBVEXDTOV-UHFFFAOYSA-N
MW582.84 g/mol
LogP9.09
Rot. Bonds25

About 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid

3,4-bis(dodecoxycarbonyl)benzenesulfonic acid (PubChem CID 22078096) has the molecular formula C32H54O7S and a molecular weight of 582.84 g/mol. Its IUPAC name is 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
PubChem CID22078096
Molecular FormulaC32H54O7S
Molecular Weight582.84 g/mol
Exact Mass582.36
IUPAC Name3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,35,36,37)
InChIKeyXECWCTBVEXDTOV-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

3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
CID 101308206
3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101309012
3,4-bis[[(E)-tetracos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309836
3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonic acid
CID 101309164
3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309840
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308608
3,4-bis[[(E)-dodec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308200
3,4-bis[[(E)-henicos-17-enoxy]carbonyl]benzenesulfonic acid
CID 101309326
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
3,4-bis[[(E)-tetracos-22-enoxy]carbonyl]benzenesulfonic acid
CID 101309846
3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
CID 101309332

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid (CID 22078096) is 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid is CCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid?
The InChIKey is XECWCTBVEXDTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,35,36,37).
What are the key properties of 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid?
3,4-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 3,4-bis(dodecoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 22078096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).