azanium 4-tridecylbenzenesulfonate

C19H35NO3S — CID 22833410

IUPACazanium 4-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22;/h14-17H,2-13H2,1H3,(H,20,21,22);1H3
InChIKeyLPFJOPHWCLNOEY-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.82
Rot. Bonds13

About azanium 4-tridecylbenzenesulfonate

azanium 4-tridecylbenzenesulfonate (PubChem CID 22833410) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is azanium 4-tridecylbenzenesulfonate.

Molecular Properties

Compound Nameazanium 4-tridecylbenzenesulfonate
PubChem CID22833410
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Nameazanium 4-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22;/h14-17H,2-13H2,1H3,(H,20,21,22);1H3
InChIKeyLPFJOPHWCLNOEY-UHFFFAOYSA-N
XLogP5.82
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
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

4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of azanium 4-tridecylbenzenesulfonate?
The IUPAC name of azanium 4-tridecylbenzenesulfonate (CID 22833410) is azanium 4-tridecylbenzenesulfonate.
What is the SMILES notation for azanium 4-tridecylbenzenesulfonate?
The canonical SMILES for azanium 4-tridecylbenzenesulfonate is CCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[NH4+].
What is the InChIKey of azanium 4-tridecylbenzenesulfonate?
The InChIKey is LPFJOPHWCLNOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22;/h14-17H,2-13H2,1H3,(H,20,21,22);1H3.
What are the key properties of azanium 4-tridecylbenzenesulfonate?
azanium 4-tridecylbenzenesulfonate has a molecular weight of 357.56 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-tridecylbenzenesulfonate is sourced from PubChem (CID 22833410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).