sodium 5-(4-hexylphenoxy)-2-sulfophenolate

C18H21NaO5S — CID 101291427

IUPACsodium 5-(4-hexylphenoxy)-2-sulfophenolate
SMILESCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)cc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-16-11-12-18(17(19)13-16)24(20,21)22;/h7-13,19H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVQTQILJUEOSYJT-UHFFFAOYSA-M
MW372.42 g/mol
LogP0.93
Rot. Bonds8

About sodium 5-(4-hexylphenoxy)-2-sulfophenolate

sodium 5-(4-hexylphenoxy)-2-sulfophenolate (PubChem CID 101291427) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 5-(4-hexylphenoxy)-2-sulfophenolate.

Molecular Properties

Compound Namesodium 5-(4-hexylphenoxy)-2-sulfophenolate
PubChem CID101291427
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium 5-(4-hexylphenoxy)-2-sulfophenolate
SMILESCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)cc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-16-11-12-18(17(19)13-16)24(20,21)22;/h7-13,19H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVQTQILJUEOSYJT-UHFFFAOYSA-M
XLogP0.93
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.93
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-5-(3-undecylphenoxy)phenolate
CID 101295577
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471

Frequently Asked Questions

What is the IUPAC name of sodium 5-(4-hexylphenoxy)-2-sulfophenolate?
The IUPAC name of sodium 5-(4-hexylphenoxy)-2-sulfophenolate (CID 101291427) is sodium 5-(4-hexylphenoxy)-2-sulfophenolate.
What is the SMILES notation for sodium 5-(4-hexylphenoxy)-2-sulfophenolate?
The canonical SMILES for sodium 5-(4-hexylphenoxy)-2-sulfophenolate is CCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)c([O-])c2)cc1.[Na+].
What is the InChIKey of sodium 5-(4-hexylphenoxy)-2-sulfophenolate?
The InChIKey is VQTQILJUEOSYJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-16-11-12-18(17(19)13-16)24(20,21)22;/h7-13,19H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 5-(4-hexylphenoxy)-2-sulfophenolate?
sodium 5-(4-hexylphenoxy)-2-sulfophenolate has a molecular weight of 372.42 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(4-hexylphenoxy)-2-sulfophenolate is sourced from PubChem (CID 101291427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).