sodium 2,3-di(nonyl)naphthalene-1-sulfonate

C28H43NaO3S — CID 23688928

IUPACsodium 2,3-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Na+]
InChIInChI=1S/C28H44O3S.Na/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyDHQIJSYTNIUZRY-UHFFFAOYSA-M
MW482.71 g/mol
LogP5.33
Rot. Bonds17

About sodium 2,3-di(nonyl)naphthalene-1-sulfonate

sodium 2,3-di(nonyl)naphthalene-1-sulfonate (PubChem CID 23688928) has the molecular formula C28H43NaO3S and a molecular weight of 482.71 g/mol. Its IUPAC name is sodium 2,3-di(nonyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-di(nonyl)naphthalene-1-sulfonate
PubChem CID23688928
Molecular FormulaC28H43NaO3S
Molecular Weight482.71 g/mol
Exact Mass482.28
IUPAC Namesodium 2,3-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Na+]
InChIInChI=1S/C28H44O3S.Na/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyDHQIJSYTNIUZRY-UHFFFAOYSA-M
XLogP5.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-di(nonyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 2,3-di(nonyl)naphthalene-1-sulfonate (CID 23688928) is sodium 2,3-di(nonyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,3-di(nonyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 2,3-di(nonyl)naphthalene-1-sulfonate is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-di(nonyl)naphthalene-1-sulfonate?
The InChIKey is DHQIJSYTNIUZRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44O3S.Na/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 2,3-di(nonyl)naphthalene-1-sulfonate?
sodium 2,3-di(nonyl)naphthalene-1-sulfonate has a molecular weight of 482.71 g/mol, XLogP of 5.33, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-di(nonyl)naphthalene-1-sulfonate is sourced from PubChem (CID 23688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).