sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate

C22H37NaO4S — CID 101315430

IUPACsodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
SMILESCCCCCCc1ccc(CCCCCC)c(OC(CC)CS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-4-7-9-11-13-19-15-16-20(14-12-10-8-5-2)22(17-19)26-21(6-3)18-27(23,24)25;/h15-17,21H,4-14,18H2,1-3H3,(H,23,24,25);/q;+1/p-1
InChIKeyZMBBYUFBYLKWIQ-UHFFFAOYSA-M
MW420.59 g/mol
LogP2.64
Rot. Bonds15

About sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate

sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate (PubChem CID 101315430) has the molecular formula C22H37NaO4S and a molecular weight of 420.59 g/mol. Its IUPAC name is sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
PubChem CID101315430
Molecular FormulaC22H37NaO4S
Molecular Weight420.59 g/mol
Exact Mass420.23
IUPAC Namesodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
SMILESCCCCCCc1ccc(CCCCCC)c(OC(CC)CS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-4-7-9-11-13-19-15-16-20(14-12-10-8-5-2)22(17-19)26-21(6-3)18-27(23,24)25;/h15-17,21H,4-14,18H2,1-3H3,(H,23,24,25);/q;+1/p-1
InChIKeyZMBBYUFBYLKWIQ-UHFFFAOYSA-M
XLogP2.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.64
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 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
CID 101315272
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
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
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate?
The IUPAC name of sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate (CID 101315430) is sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate?
The canonical SMILES for sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate is CCCCCCc1ccc(CCCCCC)c(OC(CC)CS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate?
The InChIKey is ZMBBYUFBYLKWIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O4S.Na/c1-4-7-9-11-13-19-15-16-20(14-12-10-8-5-2)22(17-19)26-21(6-3)18-27(23,24)25;/h15-17,21H,4-14,18H2,1-3H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate?
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate has a molecular weight of 420.59 g/mol, XLogP of 2.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate is sourced from PubChem (CID 101315430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).