trityl 4-fluorobenzenesulfonate

C25H19FO3S — CID 139948123

IUPACtrityl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H19FO3S/c26-23-16-18-24(19-17-23)30(27,28)29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
InChIKeyQCTZIPTZEQIZJV-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.52
Rot. Bonds6

About trityl 4-fluorobenzenesulfonate

trityl 4-fluorobenzenesulfonate (PubChem CID 139948123) has the molecular formula C25H19FO3S and a molecular weight of 418.49 g/mol. Its IUPAC name is trityl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Nametrityl 4-fluorobenzenesulfonate
PubChem CID139948123
Molecular FormulaC25H19FO3S
Molecular Weight418.49 g/mol
Exact Mass418.10
IUPAC Nametrityl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H19FO3S/c26-23-16-18-24(19-17-23)30(27,28)29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
InChIKeyQCTZIPTZEQIZJV-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trityl 4-methoxybenzenesulfonate
CID 139948091
[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate
CID 161011073
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
[4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate
CID 139795887
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
phenacyl 4-fluorobenzenesulfonate
CID 86156367
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
(4-fluorophenyl)-triphenyl-λ4-sulfane
CID 121305957
tris(4-fluorophenyl)-phenyl-λ4-sulfane
CID 118643814

Frequently Asked Questions

What is the IUPAC name of trityl 4-fluorobenzenesulfonate?
The IUPAC name of trityl 4-fluorobenzenesulfonate (CID 139948123) is trityl 4-fluorobenzenesulfonate.
What is the SMILES notation for trityl 4-fluorobenzenesulfonate?
The canonical SMILES for trityl 4-fluorobenzenesulfonate is O=S(=O)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of trityl 4-fluorobenzenesulfonate?
The InChIKey is QCTZIPTZEQIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO3S/c26-23-16-18-24(19-17-23)30(27,28)29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H.
What are the key properties of trityl 4-fluorobenzenesulfonate?
trityl 4-fluorobenzenesulfonate has a molecular weight of 418.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 4-fluorobenzenesulfonate is sourced from PubChem (CID 139948123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).