sodium 2-sulfo-5-(3-undecylphenoxy)phenolate

C23H31NaO5S — CID 101295577

IUPACsodium 2-sulfo-5-(3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-20(17-19)28-21-15-16-23(22(24)18-21)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyUYYUVEHGIQTJOO-UHFFFAOYSA-M
MW442.55 g/mol
LogP2.88
Rot. Bonds13

About sodium 2-sulfo-5-(3-undecylphenoxy)phenolate

sodium 2-sulfo-5-(3-undecylphenoxy)phenolate (PubChem CID 101295577) has the molecular formula C23H31NaO5S and a molecular weight of 442.55 g/mol. Its IUPAC name is sodium 2-sulfo-5-(3-undecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-sulfo-5-(3-undecylphenoxy)phenolate
PubChem CID101295577
Molecular FormulaC23H31NaO5S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Namesodium 2-sulfo-5-(3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-20(17-19)28-21-15-16-23(22(24)18-21)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyUYYUVEHGIQTJOO-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.88
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-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
CID 101293849
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfo-5-(3-undecylphenoxy)phenolate?
The IUPAC name of sodium 2-sulfo-5-(3-undecylphenoxy)phenolate (CID 101295577) is sodium 2-sulfo-5-(3-undecylphenoxy)phenolate.
What is the SMILES notation for sodium 2-sulfo-5-(3-undecylphenoxy)phenolate?
The canonical SMILES for sodium 2-sulfo-5-(3-undecylphenoxy)phenolate is CCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)c1.[Na+].
What is the InChIKey of sodium 2-sulfo-5-(3-undecylphenoxy)phenolate?
The InChIKey is UYYUVEHGIQTJOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-20(17-19)28-21-15-16-23(22(24)18-21)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-sulfo-5-(3-undecylphenoxy)phenolate?
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate has a molecular weight of 442.55 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfo-5-(3-undecylphenoxy)phenolate is sourced from PubChem (CID 101295577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).