[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

C28H24F5O5S2+ — CID 57130332

IUPAC[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
SMILESCCOCCOc1cccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H23F5O5S2/c1-2-36-16-17-37-19-10-9-15-22(18-19)39(20-11-5-3-6-12-20,21-13-7-4-8-14-21)38-40(34,35)28-26(32)24(30)23(29)25(31)27(28)33/h3-15,18H,2,16-17H2,1H3/p+1
InChIKeyXLPWXNWZAXZMQY-UHFFFAOYSA-O
MW599.62 g/mol
LogP7.48
Rot. Bonds11

About [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (PubChem CID 57130332) has the molecular formula C28H24F5O5S2+ and a molecular weight of 599.62 g/mol. Its IUPAC name is [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
PubChem CID57130332
Molecular FormulaC28H24F5O5S2+
Molecular Weight599.62 g/mol
Exact Mass599.10
IUPAC Name[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
SMILESCCOCCOc1cccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H23F5O5S2/c1-2-36-16-17-37-19-10-9-15-22(18-19)39(20-11-5-3-6-12-20,21-13-7-4-8-14-21)38-40(34,35)28-26(32)24(30)23(29)25(31)27(28)33/h3-15,18H,2,16-17H2,1H3/p+1
InChIKeyXLPWXNWZAXZMQY-UHFFFAOYSA-O
XLogP7.48
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 57185444
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
N-(4-benzamidophenyl)-3-(2-ethoxyethoxy)benzamide
CID 17235482
3-(2-ethoxyethoxy)-N-(4-phenoxyphenyl)benzamide
CID 17139540
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide
CID 69224322
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54827581

Frequently Asked Questions

What is the IUPAC name of [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The IUPAC name of [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (CID 57130332) is [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.
What is the SMILES notation for [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The canonical SMILES for [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is CCOCCOc1cccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The InChIKey is XLPWXNWZAXZMQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F5O5S2/c1-2-36-16-17-37-19-10-9-15-22(18-19)39(20-11-5-3-6-12-20,21-13-7-4-8-14-21)38-40(34,35)28-26(32)24(30)23(29)25(31)27(28)33/h3-15,18H,2,16-17H2,1H3/p+1.
What are the key properties of [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium has a molecular weight of 599.62 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is sourced from PubChem (CID 57130332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).