sodium 2-docosylnaphthalene-1-sulfonate

C32H51NaO3S — CID 23675364

IUPACsodium 2-docosylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C32H52O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-28-27-29-24-22-23-26-31(29)32(30)36(33,34)35;/h22-24,26-28H,2-21,25H2,1H3,(H,33,34,35);/q;+1/p-1
InChIKeyDXVIEOGWJVKRCB-UHFFFAOYSA-M
MW538.81 g/mol
LogP7.11
Rot. Bonds22

About sodium 2-docosylnaphthalene-1-sulfonate

sodium 2-docosylnaphthalene-1-sulfonate (PubChem CID 23675364) has the molecular formula C32H51NaO3S and a molecular weight of 538.81 g/mol. Its IUPAC name is sodium 2-docosylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-docosylnaphthalene-1-sulfonate
PubChem CID23675364
Molecular FormulaC32H51NaO3S
Molecular Weight538.81 g/mol
Exact Mass538.35
IUPAC Namesodium 2-docosylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C32H52O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-28-27-29-24-22-23-26-31(29)32(30)36(33,34)35;/h22-24,26-28H,2-21,25H2,1H3,(H,33,34,35);/q;+1/p-1
InChIKeyDXVIEOGWJVKRCB-UHFFFAOYSA-M
XLogP7.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 57.11
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

cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
CID 87495207
CID 87495207
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649

Frequently Asked Questions

What is the IUPAC name of sodium 2-docosylnaphthalene-1-sulfonate?
The IUPAC name of sodium 2-docosylnaphthalene-1-sulfonate (CID 23675364) is sodium 2-docosylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 2-docosylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 2-docosylnaphthalene-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-docosylnaphthalene-1-sulfonate?
The InChIKey is DXVIEOGWJVKRCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H52O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-28-27-29-24-22-23-26-31(29)32(30)36(33,34)35;/h22-24,26-28H,2-21,25H2,1H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 2-docosylnaphthalene-1-sulfonate?
sodium 2-docosylnaphthalene-1-sulfonate has a molecular weight of 538.81 g/mol, XLogP of 7.11, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-docosylnaphthalene-1-sulfonate is sourced from PubChem (CID 23675364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).