sodium 3-(2-octylphenoxy)-4-sulfophenolate

C20H25NaO5S — CID 101293840

IUPACsodium 3-(2-octylphenoxy)-4-sulfophenolate
SMILESCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyBWGFIEKMYXYGHZ-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

About sodium 3-(2-octylphenoxy)-4-sulfophenolate

sodium 3-(2-octylphenoxy)-4-sulfophenolate (PubChem CID 101293840) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 3-(2-octylphenoxy)-4-sulfophenolate.

Molecular Properties

Compound Namesodium 3-(2-octylphenoxy)-4-sulfophenolate
PubChem CID101293840
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 3-(2-octylphenoxy)-4-sulfophenolate
SMILESCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyBWGFIEKMYXYGHZ-UHFFFAOYSA-M
XLogP1.71
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.71
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 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
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
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-octylphenoxy)-4-sulfophenolate?
The IUPAC name of sodium 3-(2-octylphenoxy)-4-sulfophenolate (CID 101293840) is sodium 3-(2-octylphenoxy)-4-sulfophenolate.
What is the SMILES notation for sodium 3-(2-octylphenoxy)-4-sulfophenolate?
The canonical SMILES for sodium 3-(2-octylphenoxy)-4-sulfophenolate is CCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-(2-octylphenoxy)-4-sulfophenolate?
The InChIKey is BWGFIEKMYXYGHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-(2-octylphenoxy)-4-sulfophenolate?
sodium 3-(2-octylphenoxy)-4-sulfophenolate has a molecular weight of 400.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-octylphenoxy)-4-sulfophenolate is sourced from PubChem (CID 101293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).