potassium 4-heptylbenzenesulfonate

C13H19KO3S — CID 23687482

IUPACpotassium 4-heptylbenzenesulfonate
SMILESCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C13H20O3S.K/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)17(14,15)16;/h8-11H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHNCUNEYBKFUKPU-UHFFFAOYSA-M
MW294.46 g/mol
LogP0.11
Rot. Bonds7

About potassium 4-heptylbenzenesulfonate

potassium 4-heptylbenzenesulfonate (PubChem CID 23687482) has the molecular formula C13H19KO3S and a molecular weight of 294.46 g/mol. Its IUPAC name is potassium 4-heptylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 4-heptylbenzenesulfonate
PubChem CID23687482
Molecular FormulaC13H19KO3S
Molecular Weight294.46 g/mol
Exact Mass294.07
IUPAC Namepotassium 4-heptylbenzenesulfonate
SMILESCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C13H20O3S.K/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)17(14,15)16;/h8-11H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHNCUNEYBKFUKPU-UHFFFAOYSA-M
XLogP0.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 50.11
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 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-pentacosylbenzenesulfonate
CID 101306299
4-nonylbenzenesulfonate
CID 15764481
potassium 4-pentylbenzenesulfonate
CID 23687480
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636

Frequently Asked Questions

What is the IUPAC name of potassium 4-heptylbenzenesulfonate?
The IUPAC name of potassium 4-heptylbenzenesulfonate (CID 23687482) is potassium 4-heptylbenzenesulfonate.
What is the SMILES notation for potassium 4-heptylbenzenesulfonate?
The canonical SMILES for potassium 4-heptylbenzenesulfonate is CCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-heptylbenzenesulfonate?
The InChIKey is HNCUNEYBKFUKPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O3S.K/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)17(14,15)16;/h8-11H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 4-heptylbenzenesulfonate?
potassium 4-heptylbenzenesulfonate has a molecular weight of 294.46 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-heptylbenzenesulfonate is sourced from PubChem (CID 23687482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).