5,6-di(undecyl)naphthalene-2-sulfonic acid

C32H52O3S — CID 101319581

IUPAC5,6-di(undecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCC
InChIInChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-27-30(36(33,34)35)25-26-32(29)31(28)22-20-18-16-14-12-10-8-6-4-2/h23-27H,3-22H2,1-2H3,(H,33,34,35)
InChIKeyHCDDPDGHIQQOMD-UHFFFAOYSA-N
MW516.83 g/mol
LogP10.23
Rot. Bonds21

About 5,6-di(undecyl)naphthalene-2-sulfonic acid

5,6-di(undecyl)naphthalene-2-sulfonic acid (PubChem CID 101319581) has the molecular formula C32H52O3S and a molecular weight of 516.83 g/mol. Its IUPAC name is 5,6-di(undecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5,6-di(undecyl)naphthalene-2-sulfonic acid
PubChem CID101319581
Molecular FormulaC32H52O3S
Molecular Weight516.83 g/mol
Exact Mass516.36
IUPAC Name5,6-di(undecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCC
InChIInChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-27-30(36(33,34)35)25-26-32(29)31(28)22-20-18-16-14-12-10-8-6-4-2/h23-27H,3-22H2,1-2H3,(H,33,34,35)
InChIKeyHCDDPDGHIQQOMD-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

5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972

Frequently Asked Questions

What is the IUPAC name of 5,6-di(undecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5,6-di(undecyl)naphthalene-2-sulfonic acid (CID 101319581) is 5,6-di(undecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5,6-di(undecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5,6-di(undecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCC.
What is the InChIKey of 5,6-di(undecyl)naphthalene-2-sulfonic acid?
The InChIKey is HCDDPDGHIQQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3S/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-27-30(36(33,34)35)25-26-32(29)31(28)22-20-18-16-14-12-10-8-6-4-2/h23-27H,3-22H2,1-2H3,(H,33,34,35).
What are the key properties of 5,6-di(undecyl)naphthalene-2-sulfonic acid?
5,6-di(undecyl)naphthalene-2-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 5,6-di(undecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).