sodium 2,4-di(undecyl)naphthalene-1-sulfonate

C32H51NaO3S — CID 101324350

IUPACsodium 2,4-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C32H52O3S.Na/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);/q;+1/p-1
InChIKeyBFBIYEHZJSITKN-UHFFFAOYSA-M
MW538.81 g/mol
LogP6.89
Rot. Bonds21

About sodium 2,4-di(undecyl)naphthalene-1-sulfonate

sodium 2,4-di(undecyl)naphthalene-1-sulfonate (PubChem CID 101324350) has the molecular formula C32H51NaO3S and a molecular weight of 538.81 g/mol. Its IUPAC name is sodium 2,4-di(undecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,4-di(undecyl)naphthalene-1-sulfonate
PubChem CID101324350
Molecular FormulaC32H51NaO3S
Molecular Weight538.81 g/mol
Exact Mass538.35
IUPAC Namesodium 2,4-di(undecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C32H52O3S.Na/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);/q;+1/p-1
InChIKeyBFBIYEHZJSITKN-UHFFFAOYSA-M
XLogP6.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
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
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-di(undecyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 2,4-di(undecyl)naphthalene-1-sulfonate (CID 101324350) is sodium 2,4-di(undecyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,4-di(undecyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 2,4-di(undecyl)naphthalene-1-sulfonate is CCCCCCCCCCCc1cc(CCCCCCCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2,4-di(undecyl)naphthalene-1-sulfonate?
The InChIKey is BFBIYEHZJSITKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H52O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2,4-di(undecyl)naphthalene-1-sulfonate?
sodium 2,4-di(undecyl)naphthalene-1-sulfonate has a molecular weight of 538.81 g/mol, XLogP of 6.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-di(undecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101324350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).