[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C34H25F3O4S2 — CID 139785757

IUPAC[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C34H25F3O4S2/c35-34(36,37)43(38,39)41-42(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)40-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyDYTULHFOSSAROC-UHFFFAOYSA-N
MW618.70 g/mol
LogP9.63
Rot. Bonds8

About [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785757) has the molecular formula C34H25F3O4S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139785757
Molecular FormulaC34H25F3O4S2
Molecular Weight618.70 g/mol
Exact Mass618.11
IUPAC Name[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C34H25F3O4S2/c35-34(36,37)43(38,39)41-42(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)40-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyDYTULHFOSSAROC-UHFFFAOYSA-N
XLogP9.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene
CID 156015564
1-(4-{[4-(1-Naphthyloxy)phenyl]sulfonyl}phenoxy)naphthalene
CID 2024830
1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
CID 135055880
3-Fluoro-2-naphthalen-2-yl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410304
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 20754142
[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 22057425
(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
1-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
CID 23575469
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 53787001
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659

Frequently Asked Questions

What is the IUPAC name of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785757) is [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)F.
What is the InChIKey of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DYTULHFOSSAROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3O4S2/c35-34(36,37)43(38,39)41-42(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)40-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2.
What are the key properties of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 618.70 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).