sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate

C24H41NaO4S — CID 101315600

IUPACsodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
SMILESCCCCCCCc1cccc(CCCCCCC)c1OC(CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-4-7-9-11-13-17-21-19-15-20-22(18-14-12-10-8-5-2)24(21)28-23(16-6-3)29(25,26)27;/h15,19-20,23H,4-14,16-18H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyXLVZKQMZSAHKNR-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.77
Rot. Bonds17

About sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate

sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate (PubChem CID 101315600) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
PubChem CID101315600
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
SMILESCCCCCCCc1cccc(CCCCCCC)c1OC(CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-4-7-9-11-13-17-21-19-15-20-22(18-14-12-10-8-5-2)24(21)28-23(16-6-3)29(25,26)27;/h15,19-20,23H,4-14,16-18H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyXLVZKQMZSAHKNR-UHFFFAOYSA-M
XLogP3.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.77
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-(4-nonylphenoxy)butane-1-sulfonate
CID 23679654
sodium 1-(2,6-dioctylphenoxy)butane-2-sulfonate
CID 101315804
2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
CID 101315745
sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate
CID 101315480
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate?
The IUPAC name of sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate (CID 101315600) is sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate?
The canonical SMILES for sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate is CCCCCCCc1cccc(CCCCCCC)c1OC(CCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate?
The InChIKey is XLVZKQMZSAHKNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-4-7-9-11-13-17-21-19-15-20-22(18-14-12-10-8-5-2)24(21)28-23(16-6-3)29(25,26)27;/h15,19-20,23H,4-14,16-18H2,1-3H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate?
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate has a molecular weight of 448.65 g/mol, XLogP of 3.77, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate is sourced from PubChem (CID 101315600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).