potassium 2-hexyl-6-phenoxy-3-sulfophenolate

C18H21KO5S — CID 101291177

IUPACpotassium 2-hexyl-6-phenoxy-3-sulfophenolate
SMILESCCCCCCc1c(S(=O)(=O)O)ccc(Oc2ccccc2)c1[O-].[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-8-11-15-17(24(20,21)22)13-12-16(18(15)19)23-14-9-6-5-7-10-14;/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGIDADBXHEQMMGK-UHFFFAOYSA-M
MW388.53 g/mol
LogP0.93
Rot. Bonds8

About potassium 2-hexyl-6-phenoxy-3-sulfophenolate

potassium 2-hexyl-6-phenoxy-3-sulfophenolate (PubChem CID 101291177) has the molecular formula C18H21KO5S and a molecular weight of 388.53 g/mol. Its IUPAC name is potassium 2-hexyl-6-phenoxy-3-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-hexyl-6-phenoxy-3-sulfophenolate
PubChem CID101291177
Molecular FormulaC18H21KO5S
Molecular Weight388.53 g/mol
Exact Mass388.07
IUPAC Namepotassium 2-hexyl-6-phenoxy-3-sulfophenolate
SMILESCCCCCCc1c(S(=O)(=O)O)ccc(Oc2ccccc2)c1[O-].[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-8-11-15-17(24(20,21)22)13-12-16(18(15)19)23-14-9-6-5-7-10-14;/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGIDADBXHEQMMGK-UHFFFAOYSA-M
XLogP0.93
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 50.93
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

3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169

Frequently Asked Questions

What is the IUPAC name of potassium 2-hexyl-6-phenoxy-3-sulfophenolate?
The IUPAC name of potassium 2-hexyl-6-phenoxy-3-sulfophenolate (CID 101291177) is potassium 2-hexyl-6-phenoxy-3-sulfophenolate.
What is the SMILES notation for potassium 2-hexyl-6-phenoxy-3-sulfophenolate?
The canonical SMILES for potassium 2-hexyl-6-phenoxy-3-sulfophenolate is CCCCCCc1c(S(=O)(=O)O)ccc(Oc2ccccc2)c1[O-].[K+].
What is the InChIKey of potassium 2-hexyl-6-phenoxy-3-sulfophenolate?
The InChIKey is GIDADBXHEQMMGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.K/c1-2-3-4-8-11-15-17(24(20,21)22)13-12-16(18(15)19)23-14-9-6-5-7-10-14;/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 2-hexyl-6-phenoxy-3-sulfophenolate?
potassium 2-hexyl-6-phenoxy-3-sulfophenolate has a molecular weight of 388.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-hexyl-6-phenoxy-3-sulfophenolate is sourced from PubChem (CID 101291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).