sodium 2-(3-nonylphenoxy)-5-sulfophenolate

C21H27NaO5S — CID 101294298

IUPACsodium 2-(3-nonylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[Na+]
InChIInChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)26-21-14-13-19(16-20(21)22)27(23,24)25;/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyUYEHTZIRFABZBZ-UHFFFAOYSA-M
MW414.50 g/mol
LogP2.10
Rot. Bonds11

About sodium 2-(3-nonylphenoxy)-5-sulfophenolate

sodium 2-(3-nonylphenoxy)-5-sulfophenolate (PubChem CID 101294298) has the molecular formula C21H27NaO5S and a molecular weight of 414.50 g/mol. Its IUPAC name is sodium 2-(3-nonylphenoxy)-5-sulfophenolate.

Molecular Properties

Compound Namesodium 2-(3-nonylphenoxy)-5-sulfophenolate
PubChem CID101294298
Molecular FormulaC21H27NaO5S
Molecular Weight414.50 g/mol
Exact Mass414.15
IUPAC Namesodium 2-(3-nonylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[Na+]
InChIInChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)26-21-14-13-19(16-20(21)22)27(23,24)25;/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyUYEHTZIRFABZBZ-UHFFFAOYSA-M
XLogP2.10
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.10
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 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-nonylphenoxy)-5-sulfophenolate?
The IUPAC name of sodium 2-(3-nonylphenoxy)-5-sulfophenolate (CID 101294298) is sodium 2-(3-nonylphenoxy)-5-sulfophenolate.
What is the SMILES notation for sodium 2-(3-nonylphenoxy)-5-sulfophenolate?
The canonical SMILES for sodium 2-(3-nonylphenoxy)-5-sulfophenolate is CCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[Na+].
What is the InChIKey of sodium 2-(3-nonylphenoxy)-5-sulfophenolate?
The InChIKey is UYEHTZIRFABZBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)26-21-14-13-19(16-20(21)22)27(23,24)25;/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(3-nonylphenoxy)-5-sulfophenolate?
sodium 2-(3-nonylphenoxy)-5-sulfophenolate has a molecular weight of 414.50 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-nonylphenoxy)-5-sulfophenolate is sourced from PubChem (CID 101294298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).