potassium 5-octyl-3-phenoxy-2-sulfophenolate

C20H25KO5S — CID 101293714

IUPACpotassium 5-octyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCCCc1cc([O-])c(S(=O)(=O)O)c(Oc2ccccc2)c1.[K+]
InChIInChI=1S/C20H26O5S.K/c1-2-3-4-5-6-8-11-16-14-18(21)20(26(22,23)24)19(15-16)25-17-12-9-7-10-13-17;/h7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyKCRALTWDTLIQPC-UHFFFAOYSA-M
MW416.58 g/mol
LogP1.71
Rot. Bonds10

About potassium 5-octyl-3-phenoxy-2-sulfophenolate

potassium 5-octyl-3-phenoxy-2-sulfophenolate (PubChem CID 101293714) has the molecular formula C20H25KO5S and a molecular weight of 416.58 g/mol. Its IUPAC name is potassium 5-octyl-3-phenoxy-2-sulfophenolate.

Molecular Properties

Compound Namepotassium 5-octyl-3-phenoxy-2-sulfophenolate
PubChem CID101293714
Molecular FormulaC20H25KO5S
Molecular Weight416.58 g/mol
Exact Mass416.11
IUPAC Namepotassium 5-octyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCCCc1cc([O-])c(S(=O)(=O)O)c(Oc2ccccc2)c1.[K+]
InChIInChI=1S/C20H26O5S.K/c1-2-3-4-5-6-8-11-16-14-18(21)20(26(22,23)24)19(15-16)25-17-12-9-7-10-13-17;/h7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyKCRALTWDTLIQPC-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 ≤ 500416.58
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'}

Analyze potassium 5-octyl-3-phenoxy-2-sulfophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;2-hydroxy-6-phenoxy-4-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-4-tetradecylbenzenesulfonate
CID 101297205
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899

Frequently Asked Questions

What is the IUPAC name of potassium 5-octyl-3-phenoxy-2-sulfophenolate?
The IUPAC name of potassium 5-octyl-3-phenoxy-2-sulfophenolate (CID 101293714) is potassium 5-octyl-3-phenoxy-2-sulfophenolate.
What is the SMILES notation for potassium 5-octyl-3-phenoxy-2-sulfophenolate?
The canonical SMILES for potassium 5-octyl-3-phenoxy-2-sulfophenolate is CCCCCCCCc1cc([O-])c(S(=O)(=O)O)c(Oc2ccccc2)c1.[K+].
What is the InChIKey of potassium 5-octyl-3-phenoxy-2-sulfophenolate?
The InChIKey is KCRALTWDTLIQPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.K/c1-2-3-4-5-6-8-11-16-14-18(21)20(26(22,23)24)19(15-16)25-17-12-9-7-10-13-17;/h7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium 5-octyl-3-phenoxy-2-sulfophenolate?
potassium 5-octyl-3-phenoxy-2-sulfophenolate has a molecular weight of 416.58 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 potassium 5-octyl-3-phenoxy-2-sulfophenolate is sourced from PubChem (CID 101293714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).