sodium 3-(4-octylphenoxy)-5-sulfophenolate

C20H25NaO5S — CID 101293868

IUPACsodium 3-(4-octylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCc1ccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)cc1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)25-19-13-17(21)14-20(15-19)26(22,23)24;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyCRAPXKCYXLBJJA-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

About sodium 3-(4-octylphenoxy)-5-sulfophenolate

sodium 3-(4-octylphenoxy)-5-sulfophenolate (PubChem CID 101293868) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 3-(4-octylphenoxy)-5-sulfophenolate.

Molecular Properties

Compound Namesodium 3-(4-octylphenoxy)-5-sulfophenolate
PubChem CID101293868
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 3-(4-octylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCc1ccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)cc1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)25-19-13-17(21)14-20(15-19)26(22,23)24;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyCRAPXKCYXLBJJA-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 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
potassium 3-(2-nonylphenoxy)-5-sulfophenolate
CID 101294446
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-octylphenoxy)-5-sulfophenolate?
The IUPAC name of sodium 3-(4-octylphenoxy)-5-sulfophenolate (CID 101293868) is sodium 3-(4-octylphenoxy)-5-sulfophenolate.
What is the SMILES notation for sodium 3-(4-octylphenoxy)-5-sulfophenolate?
The canonical SMILES for sodium 3-(4-octylphenoxy)-5-sulfophenolate is CCCCCCCCc1ccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)cc1.[Na+].
What is the InChIKey of sodium 3-(4-octylphenoxy)-5-sulfophenolate?
The InChIKey is CRAPXKCYXLBJJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)25-19-13-17(21)14-20(15-19)26(22,23)24;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-(4-octylphenoxy)-5-sulfophenolate?
sodium 3-(4-octylphenoxy)-5-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-(4-octylphenoxy)-5-sulfophenolate is sourced from PubChem (CID 101293868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).