tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

C46H45F3O10S2 — CID 139785793

IUPACtert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H45F3O10S2/c1-44(2,3)57-42(50)29-55-34-17-23-37(24-18-34)60(59-61(52,53)46(47,48)49,38-25-19-35(20-26-38)56-30-43(51)58-45(4,5)6)36-21-15-33(16-22-36)54-28-32-27-31-11-7-8-12-39(31)41-14-10-9-13-40(32)41/h7-27H,28-30H2,1-6H3
InChIKeyYPLRPTPHYDIWDD-UHFFFAOYSA-N
MW878.98 g/mol
LogP11.08
Rot. Bonds14

About tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 139785793) has the molecular formula C46H45F3O10S2 and a molecular weight of 878.98 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
PubChem CID139785793
Molecular FormulaC46H45F3O10S2
Molecular Weight878.98 g/mol
Exact Mass878.24
IUPAC Nametert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H45F3O10S2/c1-44(2,3)57-42(50)29-55-34-17-23-37(24-18-34)60(59-61(52,53)46(47,48)49,38-25-19-35(20-26-38)56-30-43(51)58-45(4,5)6)36-21-15-33(16-22-36)54-28-32-27-31-11-7-8-12-39(31)41-14-10-9-13-40(32)41/h7-27H,28-30H2,1-6H3
InChIKeyYPLRPTPHYDIWDD-UHFFFAOYSA-N
XLogP11.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
CID 16213835
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 9987793
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010454
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)phenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]phenoxy]acetic acid
CID 10417543
[4-(3-{4'-[3-(4-Carboxymethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl}-propylsulfanyl)-2-methyl-phenoxy]-acetic acid
CID 10462864
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10462865
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
2-[4-[2-Ethoxy-3,3-bis[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21986901
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057148
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057167
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22057219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 139785793) is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is YPLRPTPHYDIWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F3O10S2/c1-44(2,3)57-42(50)29-55-34-17-23-37(24-18-34)60(59-61(52,53)46(47,48)49,38-25-19-35(20-26-38)56-30-43(51)58-45(4,5)6)36-21-15-33(16-22-36)54-28-32-27-31-11-7-8-12-39(31)41-14-10-9-13-40(32)41/h7-27H,28-30H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 878.98 g/mol, XLogP of 11.08, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 139785793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).