sodium 2-octyl-3-phenoxy-4-sulfophenolate

C20H25NaO5S — CID 101293670

IUPACsodium 2-octyl-3-phenoxy-4-sulfophenolate
SMILESCCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-10-13-17-18(21)14-15-19(26(22,23)24)20(17)25-16-11-8-7-9-12-16;/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHPWHRTYKFXRMCJ-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

About sodium 2-octyl-3-phenoxy-4-sulfophenolate

sodium 2-octyl-3-phenoxy-4-sulfophenolate (PubChem CID 101293670) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 2-octyl-3-phenoxy-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-octyl-3-phenoxy-4-sulfophenolate
PubChem CID101293670
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 2-octyl-3-phenoxy-4-sulfophenolate
SMILESCCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-10-13-17-18(21)14-15-19(26(22,23)24)20(17)25-16-11-8-7-9-12-16;/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHPWHRTYKFXRMCJ-UHFFFAOYSA-M
XLogP1.71
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.71
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 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
CID 101296871
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696

Frequently Asked Questions

What is the IUPAC name of sodium 2-octyl-3-phenoxy-4-sulfophenolate?
The IUPAC name of sodium 2-octyl-3-phenoxy-4-sulfophenolate (CID 101293670) is sodium 2-octyl-3-phenoxy-4-sulfophenolate.
What is the SMILES notation for sodium 2-octyl-3-phenoxy-4-sulfophenolate?
The canonical SMILES for sodium 2-octyl-3-phenoxy-4-sulfophenolate is CCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1Oc1ccccc1.[Na+].
What is the InChIKey of sodium 2-octyl-3-phenoxy-4-sulfophenolate?
The InChIKey is HPWHRTYKFXRMCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-10-13-17-18(21)14-15-19(26(22,23)24)20(17)25-16-11-8-7-9-12-16;/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-octyl-3-phenoxy-4-sulfophenolate?
sodium 2-octyl-3-phenoxy-4-sulfophenolate has a molecular weight of 400.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-octyl-3-phenoxy-4-sulfophenolate is sourced from PubChem (CID 101293670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).