3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene

C33H21FO3S — CID 150076628

IUPAC3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene
SMILESO=S(=O)(c1ccc(OCc2cccc(F)c2)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C33H21FO3S/c34-23-8-1-5-21(19-23)20-37-24-13-15-25(16-14-24)38(35,36)31-18-17-29-27-10-3-7-22-6-2-9-26(32(22)27)28-11-4-12-30(31)33(28)29/h1-19H,20H2
InChIKeyDQKBWBSXACKJDN-UHFFFAOYSA-N
MW516.59 g/mol
LogP8.29
Rot. Bonds5

About 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene

3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene (PubChem CID 150076628) has the molecular formula C33H21FO3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene
PubChem CID150076628
Molecular FormulaC33H21FO3S
Molecular Weight516.59 g/mol
Exact Mass516.12
IUPAC Name3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene
SMILESO=S(=O)(c1ccc(OCc2cccc(F)c2)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C33H21FO3S/c34-23-8-1-5-21(19-23)20-37-24-13-15-25(16-14-24)38(35,36)31-18-17-29-27-10-3-7-22-6-2-9-26(32(22)27)28-11-4-12-30(31)33(28)29/h1-19H,20H2
InChIKeyDQKBWBSXACKJDN-UHFFFAOYSA-N
XLogP8.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-2-methylbenzene
CID 102218720
3-Fluoro-2-naphthalen-2-yl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410304
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
(4-Methoxyphenylthio)pyrene
CID 129691164
9-(4-Methoxyphenyl)sulfanylanthracene
CID 134961540
[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 22057425
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentamethylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetramethylphenyl]sulfonyl-2,3,4,5,6-pentamethylbenzene
CID 57679067
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
CID 58185881
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983614
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
CID 58983637
1-[4-[4-(3,4-Dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 59266873

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene?
The IUPAC name of 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene (CID 150076628) is 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene is O=S(=O)(c1ccc(OCc2cccc(F)c2)cc1)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene?
The InChIKey is DQKBWBSXACKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FO3S/c34-23-8-1-5-21(19-23)20-37-24-13-15-25(16-14-24)38(35,36)31-18-17-29-27-10-3-7-22-6-2-9-26(32(22)27)28-11-4-12-30(31)33(28)29/h1-19H,20H2.
What are the key properties of 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene?
3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene has a molecular weight of 516.59 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonylperylene is sourced from PubChem (CID 150076628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).