sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate

C26H37NaO5S — CID 101297035

IUPACsodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1cc([O-])ccc1Oc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-21-23(27)19-20-24(22)31-25-17-14-15-18-26(25)32(28,29)30;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyYHBXHXKQGGBJMY-UHFFFAOYSA-M
MW484.63 g/mol
LogP4.05
Rot. Bonds16

About sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate

sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate (PubChem CID 101297035) has the molecular formula C26H37NaO5S and a molecular weight of 484.63 g/mol. Its IUPAC name is sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate.

Molecular Properties

Compound Namesodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
PubChem CID101297035
Molecular FormulaC26H37NaO5S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Namesodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1cc([O-])ccc1Oc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-21-23(27)19-20-24(22)31-25-17-14-15-18-26(25)32(28,29)30;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyYHBXHXKQGGBJMY-UHFFFAOYSA-M
XLogP4.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate?
The IUPAC name of sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate (CID 101297035) is sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate.
What is the SMILES notation for sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate?
The canonical SMILES for sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate is CCCCCCCCCCCCCCc1cc([O-])ccc1Oc1ccccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate?
The InChIKey is YHBXHXKQGGBJMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-21-23(27)19-20-24(22)31-25-17-14-15-18-26(25)32(28,29)30;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate?
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate has a molecular weight of 484.63 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate is sourced from PubChem (CID 101297035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).