octadecyl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 138916
• Molecular Formular: C24H41ClO3S
• Molecular Mass: 445.09854
• Monoisotopic Mass: 444.24649385
• SMILES: CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H41ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-29(26,27)24-20-18-23(25)19-21-24/h18-21H,2-17,22H2,1H3
• InChIKey: BZMZOJFOPWKCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: octadecyl 4-chlorobenzenesulfonate
• Synonyms: Octadecyl 4-chlorobenzenesulfonate; 4-Chlorobenzenesulfonic Acid Octadecyl Ester; p-Chlorobenzenesulfonic Acid Octadecyl Ester; Octadecyl p-Chlorobenzenesulfonate; Octadecyl 4-Chlorobenzenesulfonate; 4-氯苯磺酸十八烷基酯

Database IDs

• CAS Number: 34184-41-3
• MDL Number: MFCD01321349
• PubChem SID: 162233167; 24871437
• PubChem CID: 3321883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.684018
• LogD (pH = 7.4): 9.684018
• Log P: 9.684018
• Molar Refractivity: 124.2552 cm^3
• Polarizability: 50.167767 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H4SO3(CH2)17CH3

DETAILS

Sigma Aldrich - 477990

Packaging
1 g in glass bottle

Toronto Research Chemicals - O239700

Octadecyl 4-Chlorobenzenesulfonate is used in the synthesis of lipophilic sulfophenylcarbocyanine dyes as a new class of fluorescent cell membrane probes.

REFERENCES

• Leung, W.-Y., et al.: Bioorg. Med. Chem. Lett., 6, 1479 (1996)