4-(Triphenylphosphonio)butane-1-sulfonate

Catalog Number

ACM164982052

CAS

164982-05-2

Structure

Synonyms

Triphenyl-(4-sulfo-butyl)-phosphonium inner salt

IUPAC Name

4-triphenylphosphaniumylbutane-1-sulfonate

Molecular Weight

398.46

Molecular Formula

C22H23O3PS

Canonical SMILES

C1=CC=C(C=C1)[P+](CCCCS(=O)(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2;

InChI Key

RKQKXPDRWYNUGZ-UHFFFAOYSA-N

Purity

99%

Complexity

465

Covalently-Bonded Unit Count

1

Empirical Formula

C22H23O3PS

Exact Mass

398.11100

Heavy Atom Count

27

MDL Number

MFCD11656046

Monoisotopic Mass

398.111g/mol

REAXYS Number

4018406

Topological Polar Surface Area

65.6A^2

• Catalog Number: ACM164982052
• CAS: 164982-05-2
• Synonyms: Triphenyl-(4-sulfo-butyl)-phosphonium inner salt
• IUPAC Name: 4-triphenylphosphaniumylbutane-1-sulfonate
• Molecular Weight: 398.46
• Molecular Formula: C22H23O3PS
• Canonical SMILES: C1=CC=C(C=C1)[P+](CCCCS(=O)(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3
• InChI: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
• InChI Key: RKQKXPDRWYNUGZ-UHFFFAOYSA-N
• Purity: 99%
• Complexity: 465
• Covalently-Bonded Unit Count: 1
• Empirical Formula: C22H23O3PS
• Exact Mass: 398.11100
• Heavy Atom Count: 27
• MDL Number: MFCD11656046
• Monoisotopic Mass: 398.111g/mol
• REAXYS Number: 4018406
• Topological Polar Surface Area: 65.6A^2