potassium 5-heptyl-2-phenoxy-4-sulfophenolate

C19H23KO5S — CID 101291934

IUPACpotassium 5-heptyl-2-phenoxy-4-sulfophenolate
SMILESCCCCCCCc1cc([O-])c(Oc2ccccc2)cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-7-10-15-13-17(20)18(14-19(15)25(21,22)23)24-16-11-8-6-9-12-16;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyDKBGZDRGAVSRKX-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

About potassium 5-heptyl-2-phenoxy-4-sulfophenolate

potassium 5-heptyl-2-phenoxy-4-sulfophenolate (PubChem CID 101291934) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 5-heptyl-2-phenoxy-4-sulfophenolate.

Molecular Properties

Compound Namepotassium 5-heptyl-2-phenoxy-4-sulfophenolate
PubChem CID101291934
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 5-heptyl-2-phenoxy-4-sulfophenolate
SMILESCCCCCCCc1cc([O-])c(Oc2ccccc2)cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-7-10-15-13-17(20)18(14-19(15)25(21,22)23)24-16-11-8-6-9-12-16;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyDKBGZDRGAVSRKX-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

potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177

Frequently Asked Questions

What is the IUPAC name of potassium 5-heptyl-2-phenoxy-4-sulfophenolate?
The IUPAC name of potassium 5-heptyl-2-phenoxy-4-sulfophenolate (CID 101291934) is potassium 5-heptyl-2-phenoxy-4-sulfophenolate.
What is the SMILES notation for potassium 5-heptyl-2-phenoxy-4-sulfophenolate?
The canonical SMILES for potassium 5-heptyl-2-phenoxy-4-sulfophenolate is CCCCCCCc1cc([O-])c(Oc2ccccc2)cc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 5-heptyl-2-phenoxy-4-sulfophenolate?
The InChIKey is DKBGZDRGAVSRKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-7-10-15-13-17(20)18(14-19(15)25(21,22)23)24-16-11-8-6-9-12-16;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 5-heptyl-2-phenoxy-4-sulfophenolate?
potassium 5-heptyl-2-phenoxy-4-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 5-heptyl-2-phenoxy-4-sulfophenolate is sourced from PubChem (CID 101291934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).