sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate

C25H35NaO5S — CID 101296509

IUPACsodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1ccccc1Oc1ccc([O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-24(21)30-22-18-19-23(26)25(20-22)31(27,28)29;/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyGNMHXZQIGYVWBG-UHFFFAOYSA-M
MW470.61 g/mol
LogP3.66
Rot. Bonds15

About sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate

sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate (PubChem CID 101296509) has the molecular formula C25H35NaO5S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
PubChem CID101296509
Molecular FormulaC25H35NaO5S
Molecular Weight470.61 g/mol
Exact Mass470.21
IUPAC Namesodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1ccccc1Oc1ccc([O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-24(21)30-22-18-19-23(26)25(20-22)31(27,28)29;/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyGNMHXZQIGYVWBG-UHFFFAOYSA-M
XLogP3.66
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.66
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-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate?
The IUPAC name of sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate (CID 101296509) is sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate.
What is the SMILES notation for sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate?
The canonical SMILES for sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate is CCCCCCCCCCCCCc1ccccc1Oc1ccc([O-])c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate?
The InChIKey is GNMHXZQIGYVWBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-24(21)30-22-18-19-23(26)25(20-22)31(27,28)29;/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate?
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate has a molecular weight of 470.61 g/mol, XLogP of 3.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate is sourced from PubChem (CID 101296509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).