sodium 4-hexyl-3-phenoxy-2-sulfophenolate

C18H21NaO5S — CID 101291191

IUPACsodium 4-hexyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-6-9-14-12-13-16(19)18(24(20,21)22)17(14)23-15-10-7-5-8-11-15;/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVTKUIVWFVRGYIC-UHFFFAOYSA-M
MW372.42 g/mol
LogP0.93
Rot. Bonds8

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

sodium 4-hexyl-3-phenoxy-2-sulfophenolate (PubChem CID 101291191) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 4-hexyl-3-phenoxy-2-sulfophenolate.

Molecular Properties

Compound Namesodium 4-hexyl-3-phenoxy-2-sulfophenolate
PubChem CID101291191
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium 4-hexyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-6-9-14-12-13-16(19)18(24(20,21)22)17(14)23-15-10-7-5-8-11-15;/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVTKUIVWFVRGYIC-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 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681

Frequently Asked Questions

What is the IUPAC name of sodium 4-hexyl-3-phenoxy-2-sulfophenolate?
The IUPAC name of sodium 4-hexyl-3-phenoxy-2-sulfophenolate (CID 101291191) is sodium 4-hexyl-3-phenoxy-2-sulfophenolate.
What is the SMILES notation for sodium 4-hexyl-3-phenoxy-2-sulfophenolate?
The canonical SMILES for sodium 4-hexyl-3-phenoxy-2-sulfophenolate is CCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+].
What is the InChIKey of sodium 4-hexyl-3-phenoxy-2-sulfophenolate?
The InChIKey is VTKUIVWFVRGYIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-2-3-4-6-9-14-12-13-16(19)18(24(20,21)22)17(14)23-15-10-7-5-8-11-15;/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 4-hexyl-3-phenoxy-2-sulfophenolate?
sodium 4-hexyl-3-phenoxy-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 4-hexyl-3-phenoxy-2-sulfophenolate is sourced from PubChem (CID 101291191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).