sodium 3-(2-sulfophenoxy)-5-undecylphenolate

C23H31NaO5S — CID 101295617

IUPACsodium 3-(2-sulfophenoxy)-5-undecylphenolate
SMILESCCCCCCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-16-20(24)18-21(17-19)28-22-14-11-12-15-23(22)29(25,26)27;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyNTDBVJJDIDSVAR-UHFFFAOYSA-M
MW442.55 g/mol
LogP2.88
Rot. Bonds13

About sodium 3-(2-sulfophenoxy)-5-undecylphenolate

sodium 3-(2-sulfophenoxy)-5-undecylphenolate (PubChem CID 101295617) has the molecular formula C23H31NaO5S and a molecular weight of 442.55 g/mol. Its IUPAC name is sodium 3-(2-sulfophenoxy)-5-undecylphenolate.

Molecular Properties

Compound Namesodium 3-(2-sulfophenoxy)-5-undecylphenolate
PubChem CID101295617
Molecular FormulaC23H31NaO5S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Namesodium 3-(2-sulfophenoxy)-5-undecylphenolate
SMILESCCCCCCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-16-20(24)18-21(17-19)28-22-14-11-12-15-23(22)29(25,26)27;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyNTDBVJJDIDSVAR-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 3-heptyl-5-(2-sulfophenoxy)phenolate
CID 101291893
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-sulfophenoxy)-5-undecylphenolate?
The IUPAC name of sodium 3-(2-sulfophenoxy)-5-undecylphenolate (CID 101295617) is sodium 3-(2-sulfophenoxy)-5-undecylphenolate.
What is the SMILES notation for sodium 3-(2-sulfophenoxy)-5-undecylphenolate?
The canonical SMILES for sodium 3-(2-sulfophenoxy)-5-undecylphenolate is CCCCCCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-(2-sulfophenoxy)-5-undecylphenolate?
The InChIKey is NTDBVJJDIDSVAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-16-20(24)18-21(17-19)28-22-14-11-12-15-23(22)29(25,26)27;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 3-(2-sulfophenoxy)-5-undecylphenolate?
sodium 3-(2-sulfophenoxy)-5-undecylphenolate 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 3-(2-sulfophenoxy)-5-undecylphenolate is sourced from PubChem (CID 101295617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).