1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene

C18H21FO4S — CID 154711756

IUPAC1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
SMILESCC(C)(C)OOC(CS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H21FO4S/c1-18(2,3)23-22-17(14-7-5-4-6-8-14)13-24(20,21)16-11-9-15(19)10-12-16/h4-12,17H,13H2,1-3H3
InChIKeyDWVMVYYRBUTJFW-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.09
Rot. Bonds6

About 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene

1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene (PubChem CID 154711756) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
PubChem CID154711756
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
SMILESCC(C)(C)OOC(CS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H21FO4S/c1-18(2,3)23-22-17(14-7-5-4-6-8-14)13-24(20,21)16-11-9-15(19)10-12-16/h4-12,17H,13H2,1-3H3
InChIKeyDWVMVYYRBUTJFW-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
1-[(4-Methylphenyl)sulfonyl]-2-phenylpropan-2-ol
CID 15850358
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
2-(Benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 13460268
2-(Benzenesulfonyl)-2-fluoro-1,1-diphenylethanol
CID 13460269
1-(4-Fluorophenyl)sulfonyl-2-phenylpropan-2-ol
CID 64716054
[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate
CID 71697232

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene?
The IUPAC name of 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene (CID 154711756) is 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene.
What is the SMILES notation for 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene?
The canonical SMILES for 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene is CC(C)(C)OOC(CS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene?
The InChIKey is DWVMVYYRBUTJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-18(2,3)23-22-17(14-7-5-4-6-8-14)13-24(20,21)16-11-9-15(19)10-12-16/h4-12,17H,13H2,1-3H3.
What are the key properties of 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene?
1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene has a molecular weight of 352.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene is sourced from PubChem (CID 154711756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).