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

C28H49NaO4S — CID 101315954

IUPACsodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
SMILESCCCCCCCCCc1ccc(OCC(CC)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+]
InChIInChI=1S/C28H50O4S.Na/c1-4-7-9-11-13-15-17-19-25-21-22-27(32-24-28(6-3)33(29,30)31)23-26(25)20-18-16-14-12-10-8-5-2;/h21-23,28H,4-20,24H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeySFKSDCKRRIOXJO-UHFFFAOYSA-M
MW504.75 g/mol
LogP4.98
Rot. Bonds21

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

sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate (PubChem CID 101315954) has the molecular formula C28H49NaO4S and a molecular weight of 504.75 g/mol. Its IUPAC name is sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
PubChem CID101315954
Molecular FormulaC28H49NaO4S
Molecular Weight504.75 g/mol
Exact Mass504.32
IUPAC Namesodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
SMILESCCCCCCCCCc1ccc(OCC(CC)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+]
InChIInChI=1S/C28H50O4S.Na/c1-4-7-9-11-13-15-17-19-25-21-22-27(32-24-28(6-3)33(29,30)31)23-26(25)20-18-16-14-12-10-8-5-2;/h21-23,28H,4-20,24H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeySFKSDCKRRIOXJO-UHFFFAOYSA-M
XLogP4.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
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

sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
CID 101315850
sodium 1-(2,6-dioctylphenoxy)butane-2-sulfonate
CID 101315804
sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
CID 101315798
sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
CID 101315482
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
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
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate?
The IUPAC name of sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate (CID 101315954) is sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate.
What is the SMILES notation for sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate?
The canonical SMILES for sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate is CCCCCCCCCc1ccc(OCC(CC)S(=O)(=O)[O-])cc1CCCCCCCCC.[Na+].
What is the InChIKey of sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate?
The InChIKey is SFKSDCKRRIOXJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O4S.Na/c1-4-7-9-11-13-15-17-19-25-21-22-27(32-24-28(6-3)33(29,30)31)23-26(25)20-18-16-14-12-10-8-5-2;/h21-23,28H,4-20,24H2,1-3H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate?
sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate has a molecular weight of 504.75 g/mol, XLogP of 4.98, 21 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]butane-2-sulfonate is sourced from PubChem (CID 101315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).