sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate

C28H49NaO4S — CID 101315926

IUPACsodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C28H50O4S.Na/c1-5-7-9-11-13-15-17-19-26-21-22-27(20-18-16-14-12-10-8-6-2)28(23-26)32-24(3)25(4)33(29,30)31;/h21-25H,5-20H2,1-4H3,(H,29,30,31);/q;+1/p-1
InChIKeyBZKCLCULBYANKU-UHFFFAOYSA-M
MW504.75 g/mol
LogP4.98
Rot. Bonds20

About sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate

sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate (PubChem CID 101315926) has the molecular formula C28H49NaO4S and a molecular weight of 504.75 g/mol. Its IUPAC name is sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
PubChem CID101315926
Molecular FormulaC28H49NaO4S
Molecular Weight504.75 g/mol
Exact Mass504.32
IUPAC Namesodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C28H50O4S.Na/c1-5-7-9-11-13-15-17-19-26-21-22-27(20-18-16-14-12-10-8-6-2)28(23-26)32-24(3)25(4)33(29,30)31;/h21-25H,5-20H2,1-4H3,(H,29,30,31);/q;+1/p-1
InChIKeyBZKCLCULBYANKU-UHFFFAOYSA-M
XLogP4.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 54.98
H-Bond Donors ≤ 50
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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Related Compounds

3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
sodium 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
CID 101315316
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate?
The IUPAC name of sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate (CID 101315926) is sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate.
What is the SMILES notation for sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate?
The canonical SMILES for sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate is CCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate?
The InChIKey is BZKCLCULBYANKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O4S.Na/c1-5-7-9-11-13-15-17-19-26-21-22-27(20-18-16-14-12-10-8-6-2)28(23-26)32-24(3)25(4)33(29,30)31;/h21-25H,5-20H2,1-4H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate?
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate has a molecular weight of 504.75 g/mol, XLogP of 4.98, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate is sourced from PubChem (CID 101315926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).