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

C20H25NaO5S — CID 101293860

IUPACsodium 4-(3-octylphenoxy)-2-sulfophenolate
SMILESCCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-18-12-13-19(21)20(15-18)26(22,23)24;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyYLZMYPXFWFCIJA-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

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

sodium 4-(3-octylphenoxy)-2-sulfophenolate (PubChem CID 101293860) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 4-(3-octylphenoxy)-2-sulfophenolate.

Molecular Properties

Compound Namesodium 4-(3-octylphenoxy)-2-sulfophenolate
PubChem CID101293860
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 4-(3-octylphenoxy)-2-sulfophenolate
SMILESCCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-18-12-13-19(21)20(15-18)26(22,23)24;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyYLZMYPXFWFCIJA-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 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-octylphenoxy)-2-sulfophenolate?
The IUPAC name of sodium 4-(3-octylphenoxy)-2-sulfophenolate (CID 101293860) is sodium 4-(3-octylphenoxy)-2-sulfophenolate.
What is the SMILES notation for sodium 4-(3-octylphenoxy)-2-sulfophenolate?
The canonical SMILES for sodium 4-(3-octylphenoxy)-2-sulfophenolate is CCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+].
What is the InChIKey of sodium 4-(3-octylphenoxy)-2-sulfophenolate?
The InChIKey is YLZMYPXFWFCIJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-18-12-13-19(21)20(15-18)26(22,23)24;/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 4-(3-octylphenoxy)-2-sulfophenolate?
sodium 4-(3-octylphenoxy)-2-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 4-(3-octylphenoxy)-2-sulfophenolate is sourced from PubChem (CID 101293860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).