[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium

C30H30FOS+ — CID 170523567

IUPAC[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium
SMILESC=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2CC3CC(C2)C1C3
InChIInChI=1S/C30H30FOS/c1-2-30(20-22-15-21-16-23(17-22)27(30)18-21)32-29-14-13-26(19-28(29)31)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,19,21-23,27H,1,15-18,20H2/q+1
InChIKeyXNNHPHZXGQQRGD-UHFFFAOYSA-N
MW457.63 g/mol
LogP7.68
Rot. Bonds6

About [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium

[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium (PubChem CID 170523567) has the molecular formula C30H30FOS+ and a molecular weight of 457.63 g/mol. Its IUPAC name is [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium
PubChem CID170523567
Molecular FormulaC30H30FOS+
Molecular Weight457.63 g/mol
Exact Mass457.20
IUPAC Name[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium
SMILESC=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2CC3CC(C2)C1C3
InChIInChI=1S/C30H30FOS/c1-2-30(20-22-15-21-16-23(17-22)27(30)18-21)32-29-14-13-26(19-28(29)31)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,19,21-23,27H,1,15-18,20H2/q+1
InChIKeyXNNHPHZXGQQRGD-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
CID 170523546
[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523584
[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523351
[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
CID 170523253
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523471
[4-(1-ethylcyclobutyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523414
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium
CID 170523317
phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
CID 170545450

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium (CID 170523567) is [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium is C=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2CC3CC(C2)C1C3.
What is the InChIKey of [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is XNNHPHZXGQQRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FOS/c1-2-30(20-22-15-21-16-23(17-22)27(30)18-21)32-29-14-13-26(19-28(29)31)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,19,21-23,27H,1,15-18,20H2/q+1.
What are the key properties of [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium?
[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 457.63 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 170523567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).