sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate

C24H33NaO5S — CID 101296063

IUPACsodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1[O-].[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyKTOMUPXLJBDULT-UHFFFAOYSA-M
MW456.58 g/mol
LogP3.27
Rot. Bonds14

About sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate

sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate (PubChem CID 101296063) has the molecular formula C24H33NaO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
PubChem CID101296063
Molecular FormulaC24H33NaO5S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Namesodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1[O-].[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyKTOMUPXLJBDULT-UHFFFAOYSA-M
XLogP3.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.27
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

3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate (CID 101296063) is sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate is CCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1[O-].[Na+].
What is the InChIKey of sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate?
The InChIKey is KTOMUPXLJBDULT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate?
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate has a molecular weight of 456.58 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate is sourced from PubChem (CID 101296063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).