sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate

C22H37NaO4S — CID 101315482

IUPACsodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
SMILESCCCCCCc1ccc(OC(C)(CC)S(=O)(=O)[O-])cc1CCCCCC.[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-5-8-10-12-14-19-16-17-21(18-20(19)15-13-11-9-6-2)26-22(4,7-3)27(23,24)25;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyJHTXEBXGRVFNNZ-UHFFFAOYSA-M
MW420.59 g/mol
LogP2.99
Rot. Bonds14

About sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate

sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate (PubChem CID 101315482) has the molecular formula C22H37NaO4S and a molecular weight of 420.59 g/mol. Its IUPAC name is sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
PubChem CID101315482
Molecular FormulaC22H37NaO4S
Molecular Weight420.59 g/mol
Exact Mass420.23
IUPAC Namesodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
SMILESCCCCCCc1ccc(OC(C)(CC)S(=O)(=O)[O-])cc1CCCCCC.[Na+]
InChIInChI=1S/C22H38O4S.Na/c1-5-8-10-12-14-19-16-17-21(18-20(19)15-13-11-9-6-2)26-22(4,7-3)27(23,24)25;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyJHTXEBXGRVFNNZ-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-(2,6-dihexylphenoxy)butane-2-sulfonate
CID 101315480
sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
CID 101315850
sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315954
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
1-hexyl-2,4-bis[(2-methylpropan-2-yl)oxy]benzene
CID 154145604
sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
CID 101315556
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
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate (CID 101315482) is sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate is CCCCCCc1ccc(OC(C)(CC)S(=O)(=O)[O-])cc1CCCCCC.[Na+].
What is the InChIKey of sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate?
The InChIKey is JHTXEBXGRVFNNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O4S.Na/c1-5-8-10-12-14-19-16-17-21(18-20(19)15-13-11-9-6-2)26-22(4,7-3)27(23,24)25;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate?
sodium 2-(3,4-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-(3,4-dihexylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).