[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate

C35H25F3O5S2 — CID 139785804

IUPAC[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
SMILESO=C(Cc1cc2ccccc2c2ccccc12)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H25F3O5S2/c36-35(37,38)45(40,41)43-44(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)42-34(39)24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyMJGOKOVEHLXTON-UHFFFAOYSA-N
MW646.71 g/mol
LogP9.20
Rot. Bonds8

About [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate

[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate (PubChem CID 139785804) has the molecular formula C35H25F3O5S2 and a molecular weight of 646.71 g/mol. Its IUPAC name is [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate.

Molecular Properties

Compound Name[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
PubChem CID139785804
Molecular FormulaC35H25F3O5S2
Molecular Weight646.71 g/mol
Exact Mass646.11
IUPAC Name[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
SMILESO=C(Cc1cc2ccccc2c2ccccc12)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H25F3O5S2/c36-35(37,38)45(40,41)43-44(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)42-34(39)24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyMJGOKOVEHLXTON-UHFFFAOYSA-N
XLogP9.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{6-Fluoro-3-methyl-4-[4-(2-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712138
{6-Fluoro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712137
[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
(S)-10-(2-methoxy-6-(1-methoxy-1-oxopropan-2-yl)naphthalen-1-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436428
[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium
CID 19813742
trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-lambda4-sulfanyl]oxidanium
CID 57003390
[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
CID 57003391

Frequently Asked Questions

What is the IUPAC name of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate?
The IUPAC name of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate (CID 139785804) is [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate.
What is the SMILES notation for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate?
The canonical SMILES for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate is O=C(Cc1cc2ccccc2c2ccccc12)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate?
The InChIKey is MJGOKOVEHLXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3O5S2/c36-35(37,38)45(40,41)43-44(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)42-34(39)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-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate?
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate has a molecular weight of 646.71 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate is sourced from PubChem (CID 139785804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).