[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C37H52F3O4S2+ — CID 90936085

IUPAC[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H51F3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-43-33-28-30-36(31-29-33)45(34-24-19-17-20-25-34,35-26-21-18-22-27-35)44-46(41,42)37(38,39)40/h17-22,24-31H,2-16,23,32H2,1H3/p+1
InChIKeyHKFPTERLKLZJOG-UHFFFAOYSA-O
MW681.95 g/mol
LogP12.47
Rot. Bonds23

About [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 90936085) has the molecular formula C37H52F3O4S2+ and a molecular weight of 681.95 g/mol. Its IUPAC name is [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID90936085
Molecular FormulaC37H52F3O4S2+
Molecular Weight681.95 g/mol
Exact Mass681.33
IUPAC Name[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H51F3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-43-33-28-30-36(31-29-33)45(34-24-19-17-20-25-34,35-26-21-18-22-27-35)44-46(41,42)37(38,39)40/h17-22,24-31H,2-16,23,32H2,1H3/p+1
InChIKeyHKFPTERLKLZJOG-UHFFFAOYSA-O
XLogP12.47
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.95
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91451851
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
azane;pentoxybenzene;sulfuric acid
CID 173020031
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063

Frequently Asked Questions

What is the IUPAC name of [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 90936085) is [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CCCCCCCCCCCCCCCCCCOc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is HKFPTERLKLZJOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H51F3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-43-33-28-30-36(31-29-33)45(34-24-19-17-20-25-34,35-26-21-18-22-27-35)44-46(41,42)37(38,39)40/h17-22,24-31H,2-16,23,32H2,1H3/p+1.
What are the key properties of [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 681.95 g/mol, XLogP of 12.47, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 90936085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).