potassium 4-pentylbenzenesulfonate

C11H15KO3S — CID 23687480

IUPACpotassium 4-pentylbenzenesulfonate
SMILESCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H16O3S.K/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14;/h6-9H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySAGTWPHOYWAKJT-UHFFFAOYSA-M
MW266.40 g/mol
LogP-0.67
Rot. Bonds5

About potassium 4-pentylbenzenesulfonate

potassium 4-pentylbenzenesulfonate (PubChem CID 23687480) has the molecular formula C11H15KO3S and a molecular weight of 266.40 g/mol. Its IUPAC name is potassium 4-pentylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 4-pentylbenzenesulfonate
PubChem CID23687480
Molecular FormulaC11H15KO3S
Molecular Weight266.40 g/mol
Exact Mass266.04
IUPAC Namepotassium 4-pentylbenzenesulfonate
SMILESCCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H16O3S.K/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14;/h6-9H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySAGTWPHOYWAKJT-UHFFFAOYSA-M
XLogP-0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 5-0.67
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
potassium 4-heptylbenzenesulfonate
CID 23687482
4-nonylbenzenesulfonate
CID 15764481
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-pentylbenzenesulfonate?
The IUPAC name of potassium 4-pentylbenzenesulfonate (CID 23687480) is potassium 4-pentylbenzenesulfonate.
What is the SMILES notation for potassium 4-pentylbenzenesulfonate?
The canonical SMILES for potassium 4-pentylbenzenesulfonate is CCCCCc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-pentylbenzenesulfonate?
The InChIKey is SAGTWPHOYWAKJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O3S.K/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14;/h6-9H,2-5H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 4-pentylbenzenesulfonate?
potassium 4-pentylbenzenesulfonate has a molecular weight of 266.40 g/mol, XLogP of -0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-pentylbenzenesulfonate is sourced from PubChem (CID 23687480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).