potassium 4-(2-heptyl-3-sulfophenoxy)phenolate

C19H23KO5S — CID 101291961

IUPACpotassium 4-(2-heptyl-3-sulfophenoxy)phenolate
SMILESCCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-17-18(9-7-10-19(17)25(21,22)23)24-16-13-11-15(20)12-14-16;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyPTDZQMXZKKCTTB-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

About potassium 4-(2-heptyl-3-sulfophenoxy)phenolate

potassium 4-(2-heptyl-3-sulfophenoxy)phenolate (PubChem CID 101291961) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 4-(2-heptyl-3-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 4-(2-heptyl-3-sulfophenoxy)phenolate
PubChem CID101291961
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 4-(2-heptyl-3-sulfophenoxy)phenolate
SMILESCCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-17-18(9-7-10-19(17)25(21,22)23)24-16-13-11-15(20)12-14-16;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyPTDZQMXZKKCTTB-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 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
potassium 2-dodecyl-3-sulfophenolate
CID 101301435
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101291352
calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471

Frequently Asked Questions

What is the IUPAC name of potassium 4-(2-heptyl-3-sulfophenoxy)phenolate?
The IUPAC name of potassium 4-(2-heptyl-3-sulfophenoxy)phenolate (CID 101291961) is potassium 4-(2-heptyl-3-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 4-(2-heptyl-3-sulfophenoxy)phenolate?
The canonical SMILES for potassium 4-(2-heptyl-3-sulfophenoxy)phenolate is CCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 4-(2-heptyl-3-sulfophenoxy)phenolate?
The InChIKey is PTDZQMXZKKCTTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-17-18(9-7-10-19(17)25(21,22)23)24-16-13-11-15(20)12-14-16;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 4-(2-heptyl-3-sulfophenoxy)phenolate?
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate 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 4-(2-heptyl-3-sulfophenoxy)phenolate is sourced from PubChem (CID 101291961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).