[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium

C25H16F5O2S+ — CID 91136846

IUPAC[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium
SMILES[H]/[O+]=C(\OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeySMBDFDMXNVWSKC-UHFFFAOYSA-O
MW475.46 g/mol
LogP7.15
Rot. Bonds5

About [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium

[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium (PubChem CID 91136846) has the molecular formula C25H16F5O2S+ and a molecular weight of 475.46 g/mol. Its IUPAC name is [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium.

Molecular Properties

Compound Name[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium
PubChem CID91136846
Molecular FormulaC25H16F5O2S+
Molecular Weight475.46 g/mol
Exact Mass475.08
IUPAC Name[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium
SMILES[H]/[O+]=C(\OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeySMBDFDMXNVWSKC-UHFFFAOYSA-O
XLogP7.15
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 57.15
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium?
The IUPAC name of [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium (CID 91136846) is [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium.
What is the SMILES notation for [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium?
The canonical SMILES for [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium is [H]/[O+]=C(\OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium?
The InChIKey is SMBDFDMXNVWSKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H15F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1.
What are the key properties of [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium?
[(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium has a molecular weight of 475.46 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,4,5,6-pentafluorophenyl)-(triphenyl-λ4-sulfanyl)oxymethylidene]oxidanium is sourced from PubChem (CID 91136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).