2,4-di(undecyl)naphthalene-1-sulfonic acid

C32H52O3S — CID 101319059

IUPAC2,4-di(undecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-23-28-27-29(24-20-18-16-14-12-10-8-6-4-2)32(36(33,34)35)31-26-22-21-25-30(28)31/h21-22,25-27H,3-20,23-24H2,1-2H3,(H,33,34,35)
InChIKeyDBOBDPCFPXHYJD-UHFFFAOYSA-N
MW516.83 g/mol
LogP10.23
Rot. Bonds21

About 2,4-di(undecyl)naphthalene-1-sulfonic acid

2,4-di(undecyl)naphthalene-1-sulfonic acid (PubChem CID 101319059) has the molecular formula C32H52O3S and a molecular weight of 516.83 g/mol. Its IUPAC name is 2,4-di(undecyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,4-di(undecyl)naphthalene-1-sulfonic acid
PubChem CID101319059
Molecular FormulaC32H52O3S
Molecular Weight516.83 g/mol
Exact Mass516.36
IUPAC Name2,4-di(undecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-23-28-27-29(24-20-18-16-14-12-10-8-6-4-2)32(36(33,34)35)31-26-22-21-25-30(28)31/h21-22,25-27H,3-20,23-24H2,1-2H3,(H,33,34,35)
InChIKeyDBOBDPCFPXHYJD-UHFFFAOYSA-N
XLogP10.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octylnaphthalene-1,2-disulfonic acid
CID 18944571
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
potassium 2,4-dihexylnaphthalene-1-sulfonate
CID 101322546
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
CID 87495207
CID 87495207
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927

Frequently Asked Questions

What is the IUPAC name of 2,4-di(undecyl)naphthalene-1-sulfonic acid?
The IUPAC name of 2,4-di(undecyl)naphthalene-1-sulfonic acid (CID 101319059) is 2,4-di(undecyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2,4-di(undecyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 2,4-di(undecyl)naphthalene-1-sulfonic acid is CCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2,4-di(undecyl)naphthalene-1-sulfonic acid?
The InChIKey is DBOBDPCFPXHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-23-28-27-29(24-20-18-16-14-12-10-8-6-4-2)32(36(33,34)35)31-26-22-21-25-30(28)31/h21-22,25-27H,3-20,23-24H2,1-2H3,(H,33,34,35).
What are the key properties of 2,4-di(undecyl)naphthalene-1-sulfonic acid?
2,4-di(undecyl)naphthalene-1-sulfonic acid has a molecular weight of 516.83 g/mol, XLogP of 10.23, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(undecyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 101319059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).