4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium

C21H38ClNO3S — CID 22719

IUPAC4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H34N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-5-1-3-6(4-2-5)11(8,9)10/h5-15H2,1-4H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyGHISSBULQKBNKX-UHFFFAOYSA-M
MW420.06 g/mol
LogP5.86
Rot. Bonds12

About 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium

4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium (PubChem CID 22719) has the molecular formula C21H38ClNO3S and a molecular weight of 420.06 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium
PubChem CID22719
Molecular FormulaC21H38ClNO3S
Molecular Weight420.06 g/mol
Exact Mass419.23
IUPAC Name4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H34N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-5-1-3-6(4-2-5)11(8,9)10/h5-15H2,1-4H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyGHISSBULQKBNKX-UHFFFAOYSA-M
XLogP5.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)sulfonylazepane
CID 822517
N,N-Dibutyl-4-chlorobenzenesulfonamide
CID 31385
Rac-(cis)-1-(4-chlorophenylsulfonyl)-2,6-dimethylpiperidine
CID 822847
1-(4-Chloro-benzenesulfonyl)-2,6-dimethyl-piperidine
CID 3102904
4-Chloro-1-[(2-ethylpiperidyl)sulfonyl]benzene
CID 2842595
1-[(4-Chlorophenyl)sulfonyl]-2-methylpiperidine
CID 5155899
Ammonium, octadecyltrimethyl-, p-chlorophenylsulfonate
CID 51936
1-(4-Chlorophenyl)sulfonyl-2-propylpiperidine
CID 46884323
4-chloro-N,N-diethylbenzenesulfonamide
CID 965267
N,N,N-Trimethyldodecan-1-aminium benzenesulfonate
CID 24181079
N-butyl-4-chloro-N-ethylbenzenesulfonamide
CID 2164018
Cetyltrimethylammonium benzenesulfonate
CID 86185992

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium?
The IUPAC name of 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium (CID 22719) is 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium.
What is the SMILES notation for 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium?
The canonical SMILES for 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium is CCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium?
The InChIKey is GHISSBULQKBNKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-5-1-3-6(4-2-5)11(8,9)10/h5-15H2,1-4H3;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium?
4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium has a molecular weight of 420.06 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;dodecyl(trimethyl)azanium is sourced from PubChem (CID 22719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).