potassium 2-(5-heptyl-2-sulfophenoxy)phenolate

C19H23KO5S — CID 101291953

IUPACpotassium 2-(5-heptyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2[O-])c1.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-12-13-19(25(21,22)23)18(14-15)24-17-11-8-7-10-16(17)20;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeySQSWCMRGJRXSQF-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

About potassium 2-(5-heptyl-2-sulfophenoxy)phenolate

potassium 2-(5-heptyl-2-sulfophenoxy)phenolate (PubChem CID 101291953) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 2-(5-heptyl-2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 2-(5-heptyl-2-sulfophenoxy)phenolate
PubChem CID101291953
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 2-(5-heptyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2[O-])c1.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-12-13-19(25(21,22)23)18(14-15)24-17-11-8-7-10-16(17)20;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeySQSWCMRGJRXSQF-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 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888

Frequently Asked Questions

What is the IUPAC name of potassium 2-(5-heptyl-2-sulfophenoxy)phenolate?
The IUPAC name of potassium 2-(5-heptyl-2-sulfophenoxy)phenolate (CID 101291953) is potassium 2-(5-heptyl-2-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 2-(5-heptyl-2-sulfophenoxy)phenolate?
The canonical SMILES for potassium 2-(5-heptyl-2-sulfophenoxy)phenolate is CCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2[O-])c1.[K+].
What is the InChIKey of potassium 2-(5-heptyl-2-sulfophenoxy)phenolate?
The InChIKey is SQSWCMRGJRXSQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-12-13-19(25(21,22)23)18(14-15)24-17-11-8-7-10-16(17)20;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 2-(5-heptyl-2-sulfophenoxy)phenolate?
potassium 2-(5-heptyl-2-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 2-(5-heptyl-2-sulfophenoxy)phenolate is sourced from PubChem (CID 101291953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).