sodium 3-(4-octyl-2-sulfophenoxy)phenolate

C20H25NaO5S — CID 101293776

IUPACsodium 3-(4-octyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(Oc2cccc([O-])c2)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-12-13-19(20(14-16)26(22,23)24)25-18-11-8-10-17(21)15-18;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHLVPNLHYZAIWHQ-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

About sodium 3-(4-octyl-2-sulfophenoxy)phenolate

sodium 3-(4-octyl-2-sulfophenoxy)phenolate (PubChem CID 101293776) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 3-(4-octyl-2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 3-(4-octyl-2-sulfophenoxy)phenolate
PubChem CID101293776
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 3-(4-octyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(Oc2cccc([O-])c2)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-12-13-19(20(14-16)26(22,23)24)25-18-11-8-10-17(21)15-18;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHLVPNLHYZAIWHQ-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'}

Analyze sodium 3-(4-octyl-2-sulfophenoxy)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-octyl-2-sulfophenoxy)phenolate?
The IUPAC name of sodium 3-(4-octyl-2-sulfophenoxy)phenolate (CID 101293776) is sodium 3-(4-octyl-2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 3-(4-octyl-2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 3-(4-octyl-2-sulfophenoxy)phenolate is CCCCCCCCc1ccc(Oc2cccc([O-])c2)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-(4-octyl-2-sulfophenoxy)phenolate?
The InChIKey is HLVPNLHYZAIWHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-12-13-19(20(14-16)26(22,23)24)25-18-11-8-10-17(21)15-18;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-(4-octyl-2-sulfophenoxy)phenolate?
sodium 3-(4-octyl-2-sulfophenoxy)phenolate 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-(4-octyl-2-sulfophenoxy)phenolate is sourced from PubChem (CID 101293776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).