potassium 3-hexadecylbenzenesulfonate

C22H37KO3S — CID 23666632

IUPACpotassium 3-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C22H38O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(20-21)26(23,24)25;/h16,18-20H,2-15,17H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyBJLBQYIMYHWSDW-UHFFFAOYSA-M
MW420.70 g/mol
LogP3.62
Rot. Bonds16

About potassium 3-hexadecylbenzenesulfonate

potassium 3-hexadecylbenzenesulfonate (PubChem CID 23666632) has the molecular formula C22H37KO3S and a molecular weight of 420.70 g/mol. Its IUPAC name is potassium 3-hexadecylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-hexadecylbenzenesulfonate
PubChem CID23666632
Molecular FormulaC22H37KO3S
Molecular Weight420.70 g/mol
Exact Mass420.21
IUPAC Namepotassium 3-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C22H38O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(20-21)26(23,24)25;/h16,18-20H,2-15,17H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyBJLBQYIMYHWSDW-UHFFFAOYSA-M
XLogP3.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.70
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
potassium 4-heptylbenzenesulfonate
CID 23687482
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-pentacosylbenzenesulfonate
CID 101306299

Frequently Asked Questions

What is the IUPAC name of potassium 3-hexadecylbenzenesulfonate?
The IUPAC name of potassium 3-hexadecylbenzenesulfonate (CID 23666632) is potassium 3-hexadecylbenzenesulfonate.
What is the SMILES notation for potassium 3-hexadecylbenzenesulfonate?
The canonical SMILES for potassium 3-hexadecylbenzenesulfonate is CCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-hexadecylbenzenesulfonate?
The InChIKey is BJLBQYIMYHWSDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(20-21)26(23,24)25;/h16,18-20H,2-15,17H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 3-hexadecylbenzenesulfonate?
potassium 3-hexadecylbenzenesulfonate has a molecular weight of 420.70 g/mol, XLogP of 3.62, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-hexadecylbenzenesulfonate is sourced from PubChem (CID 23666632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).