sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate

C24H41NaO4S — CID 23705119

IUPACsodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(O)c1CCCCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyMNNQQGJPLGSNCF-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.89
Rot. Bonds17

About sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate

sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate (PubChem CID 23705119) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate
PubChem CID23705119
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(O)c1CCCCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyMNNQQGJPLGSNCF-UHFFFAOYSA-M
XLogP3.89
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3,4-di(nonyl)benzenesulfonate?
The IUPAC name of sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate (CID 23705119) is sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate.
What is the SMILES notation for sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate?
The canonical SMILES for sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate is CCCCCCCCCc1ccc(S(=O)(=O)[O-])c(O)c1CCCCCCCCC.[Na+].
What is the InChIKey of sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate?
The InChIKey is MNNQQGJPLGSNCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate?
sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate has a molecular weight of 448.65 g/mol, XLogP of 3.89, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3,4-di(nonyl)benzenesulfonate is sourced from PubChem (CID 23705119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).