potassium 2-heptyl-5-phenoxy-3-sulfophenolate

C19H23KO5S — CID 101291933

IUPACpotassium 2-heptyl-5-phenoxy-3-sulfophenolate
SMILESCCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-9-12-17-18(20)13-16(14-19(17)25(21,22)23)24-15-10-7-6-8-11-15;/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyAHLLVHLDOUVKNN-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

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

potassium 2-heptyl-5-phenoxy-3-sulfophenolate (PubChem CID 101291933) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 2-heptyl-5-phenoxy-3-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-heptyl-5-phenoxy-3-sulfophenolate
PubChem CID101291933
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 2-heptyl-5-phenoxy-3-sulfophenolate
SMILESCCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-9-12-17-18(20)13-16(14-19(17)25(21,22)23)24-15-10-7-6-8-11-15;/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyAHLLVHLDOUVKNN-UHFFFAOYSA-M
XLogP1.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.32
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-phenoxy-3-sulfo-2-tetradecylphenolate
CID 101296871
calcium;3-hydroxy-5-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-5-phenoxy-2-tetradecylbenzenesulfonate
CID 101297215
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100

Frequently Asked Questions

What is the IUPAC name of potassium 2-heptyl-5-phenoxy-3-sulfophenolate?
The IUPAC name of potassium 2-heptyl-5-phenoxy-3-sulfophenolate (CID 101291933) is potassium 2-heptyl-5-phenoxy-3-sulfophenolate.
What is the SMILES notation for potassium 2-heptyl-5-phenoxy-3-sulfophenolate?
The canonical SMILES for potassium 2-heptyl-5-phenoxy-3-sulfophenolate is CCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 2-heptyl-5-phenoxy-3-sulfophenolate?
The InChIKey is AHLLVHLDOUVKNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-9-12-17-18(20)13-16(14-19(17)25(21,22)23)24-15-10-7-6-8-11-15;/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 2-heptyl-5-phenoxy-3-sulfophenolate?
potassium 2-heptyl-5-phenoxy-3-sulfophenolate has a molecular weight of 402.55 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-heptyl-5-phenoxy-3-sulfophenolate is sourced from PubChem (CID 101291933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).