dioctyl naphthalene-1,2-disulfonate

C26H40O6S2 — CID 154410963

IUPACdioctyl naphthalene-1,2-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc2ccccc2c1S(=O)(=O)OCCCCCCCC
InChIInChI=1S/C26H40O6S2/c1-3-5-7-9-11-15-21-31-33(27,28)25-20-19-23-17-13-14-18-24(23)26(25)34(29,30)32-22-16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3
InChIKeyCHRKFOIIWIVMJT-UHFFFAOYSA-N
MW512.73 g/mol
LogP6.97
Rot. Bonds18

About dioctyl naphthalene-1,2-disulfonate

dioctyl naphthalene-1,2-disulfonate (PubChem CID 154410963) has the molecular formula C26H40O6S2 and a molecular weight of 512.73 g/mol. Its IUPAC name is dioctyl naphthalene-1,2-disulfonate.

Molecular Properties

Compound Namedioctyl naphthalene-1,2-disulfonate
PubChem CID154410963
Molecular FormulaC26H40O6S2
Molecular Weight512.73 g/mol
Exact Mass512.23
IUPAC Namedioctyl naphthalene-1,2-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc2ccccc2c1S(=O)(=O)OCCCCCCCC
InChIInChI=1S/C26H40O6S2/c1-3-5-7-9-11-15-21-31-33(27,28)25-20-19-23-17-13-14-18-24(23)26(25)34(29,30)32-22-16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3
InChIKeyCHRKFOIIWIVMJT-UHFFFAOYSA-N
XLogP6.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tetracosyl naphthalene-1-sulfonate
CID 158617627
tetradecyl 2-tetradecylnaphthalene-1-sulfonate
CID 87073047
CID 160937661
CID 160937661
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;nonyl 2-nonylnaphthalene-1-sulfonate
CID 173354968
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
CID 57352872
CID 57352872
tridecyl 2-methylbenzenesulfonate
CID 173454644
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814

Frequently Asked Questions

What is the IUPAC name of dioctyl naphthalene-1,2-disulfonate?
The IUPAC name of dioctyl naphthalene-1,2-disulfonate (CID 154410963) is dioctyl naphthalene-1,2-disulfonate.
What is the SMILES notation for dioctyl naphthalene-1,2-disulfonate?
The canonical SMILES for dioctyl naphthalene-1,2-disulfonate is CCCCCCCCOS(=O)(=O)c1ccc2ccccc2c1S(=O)(=O)OCCCCCCCC.
What is the InChIKey of dioctyl naphthalene-1,2-disulfonate?
The InChIKey is CHRKFOIIWIVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6S2/c1-3-5-7-9-11-15-21-31-33(27,28)25-20-19-23-17-13-14-18-24(23)26(25)34(29,30)32-22-16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of dioctyl naphthalene-1,2-disulfonate?
dioctyl naphthalene-1,2-disulfonate has a molecular weight of 512.73 g/mol, XLogP of 6.97, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl naphthalene-1,2-disulfonate is sourced from PubChem (CID 154410963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).