sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate

C27H47NaO4S — CID 101315850

IUPACsodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
SMILESCCCCCCCCCc1ccc(OCC(C)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+]
InChIInChI=1S/C27H48O4S.Na/c1-4-6-8-10-12-14-16-18-25-20-21-27(31-23-24(3)32(28,29)30)22-26(25)19-17-15-13-11-9-7-5-2;/h20-22,24H,4-19,23H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyOXZGSLBQDDDBFS-UHFFFAOYSA-M
MW490.73 g/mol
LogP4.59
Rot. Bonds20

About sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate

sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate (PubChem CID 101315850) has the molecular formula C27H47NaO4S and a molecular weight of 490.73 g/mol. Its IUPAC name is sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
PubChem CID101315850
Molecular FormulaC27H47NaO4S
Molecular Weight490.73 g/mol
Exact Mass490.31
IUPAC Namesodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
SMILESCCCCCCCCCc1ccc(OCC(C)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+]
InChIInChI=1S/C27H48O4S.Na/c1-4-6-8-10-12-14-16-18-25-20-21-27(31-23-24(3)32(28,29)30)22-26(25)19-17-15-13-11-9-7-5-2;/h20-22,24H,4-19,23H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyOXZGSLBQDDDBFS-UHFFFAOYSA-M
XLogP4.59
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.59
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

sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315954
sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
CID 101315482
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
1,2-di(nonyl)-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318656
4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
CID 101318793
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
CID 101318768
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
4-butoxy-2-octadecylphenol
CID 21499280
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate?
The IUPAC name of sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate (CID 101315850) is sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate.
What is the SMILES notation for sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate?
The canonical SMILES for sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate is CCCCCCCCCc1ccc(OCC(C)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+].
What is the InChIKey of sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate?
The InChIKey is OXZGSLBQDDDBFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H48O4S.Na/c1-4-6-8-10-12-14-16-18-25-20-21-27(31-23-24(3)32(28,29)30)22-26(25)19-17-15-13-11-9-7-5-2;/h20-22,24H,4-19,23H2,1-3H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate?
sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate has a molecular weight of 490.73 g/mol, XLogP of 4.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate is sourced from PubChem (CID 101315850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).