sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate

C22H37NaO4S — CID 101315480

IUPACsodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate
SMILESCCCCCCc1cccc(CCCCCC)c1OC(C)(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-5-8-10-12-15-19-17-14-18-20(16-13-11-9-6-2)21(19)26-22(4,7-3)27(23,24)25;/h14,17-18H,5-13,15-16H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyFJDQDOKOJBPBKF-UHFFFAOYSA-M
MW420.59 g/mol
LogP2.99
Rot. Bonds14

About sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate

sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate (PubChem CID 101315480) has the molecular formula C22H37NaO4S and a molecular weight of 420.59 g/mol. Its IUPAC name is sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate
PubChem CID101315480
Molecular FormulaC22H37NaO4S
Molecular Weight420.59 g/mol
Exact Mass420.23
IUPAC Namesodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate
SMILESCCCCCCc1cccc(CCCCCC)c1OC(C)(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-5-8-10-12-15-19-17-14-18-20(16-13-11-9-6-2)21(19)26-22(4,7-3)27(23,24)25;/h14,17-18H,5-13,15-16H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyFJDQDOKOJBPBKF-UHFFFAOYSA-M
XLogP2.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.99
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-(3,4-dihexylphenoxy)butane-2-sulfonate
CID 101315482
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate (CID 101315480) is sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate is CCCCCCc1cccc(CCCCCC)c1OC(C)(CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate?
The InChIKey is FJDQDOKOJBPBKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O4S.Na/c1-5-8-10-12-15-19-17-14-18-20(16-13-11-9-6-2)21(19)26-22(4,7-3)27(23,24)25;/h14,17-18H,5-13,15-16H2,1-4H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate?
sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate has a molecular weight of 420.59 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,6-dihexylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).