potassium 3-(3-heptyl-5-sulfophenoxy)phenolate

C19H23KO5S — CID 101291966

IUPACpotassium 3-(3-heptyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-15-11-18(14-19(12-15)25(21,22)23)24-17-10-7-9-16(20)13-17;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyWPGYMMWOAWFLJN-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

About potassium 3-(3-heptyl-5-sulfophenoxy)phenolate

potassium 3-(3-heptyl-5-sulfophenoxy)phenolate (PubChem CID 101291966) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 3-(3-heptyl-5-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 3-(3-heptyl-5-sulfophenoxy)phenolate
PubChem CID101291966
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 3-(3-heptyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-15-11-18(14-19(12-15)25(21,22)23)24-17-10-7-9-16(20)13-17;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyWPGYMMWOAWFLJN-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 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101295978
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-heptyl-5-sulfophenoxy)phenolate?
The IUPAC name of potassium 3-(3-heptyl-5-sulfophenoxy)phenolate (CID 101291966) is potassium 3-(3-heptyl-5-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 3-(3-heptyl-5-sulfophenoxy)phenolate?
The canonical SMILES for potassium 3-(3-heptyl-5-sulfophenoxy)phenolate is CCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(3-heptyl-5-sulfophenoxy)phenolate?
The InChIKey is WPGYMMWOAWFLJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-6-8-15-11-18(14-19(12-15)25(21,22)23)24-17-10-7-9-16(20)13-17;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 3-(3-heptyl-5-sulfophenoxy)phenolate?
potassium 3-(3-heptyl-5-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 3-(3-heptyl-5-sulfophenoxy)phenolate is sourced from PubChem (CID 101291966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).