tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate

C66H48F16O12S2 — CID 158783842

IUPACtert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/2C33H24F8O6S/c2*1-32(2,3)46-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-45-24-15-19(9-11-22(21)24)48(43,44)47-30-28(37)26(35)25(34)27(36)29(30)38/h2*4-11,14-15,21H,12-13H2,1-3H3/t2*21-/m10/s1
InChIKeyIRKRHJHESLCFOJ-FUAXNEBDSA-N
MW1401.20 g/mol
LogP17.41
Rot. Bonds12

About tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate

tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 158783842) has the molecular formula C66H48F16O12S2 and a molecular weight of 1401.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID158783842
Molecular FormulaC66H48F16O12S2
Molecular Weight1401.20 g/mol
Exact Mass1400.23
IUPAC Nametert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/2C33H24F8O6S/c2*1-32(2,3)46-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-45-24-15-19(9-11-22(21)24)48(43,44)47-30-28(37)26(35)25(34)27(36)29(30)38/h2*4-11,14-15,21H,12-13H2,1-3H3/t2*21-/m10/s1
InChIKeyIRKRHJHESLCFOJ-FUAXNEBDSA-N
XLogP17.41
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.20
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

Methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 91172964
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-(4-methoxybenzoyl)phenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-diphenylphenyl]benzene-1,2-disulfonic acid
CID 117837311
(8-Oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
CID 118573495
4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 126650276
tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 126668785
tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 126668786
tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 142744214
tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
CID 145268049
tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 145268087
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,2-trifluoroethanesulfonate);2-(1-adamantyl)-1,1-difluoroethanesulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2-trifluoro-3-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 157237875
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
CID 158522797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (CID 158783842) is tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is IRKRHJHESLCFOJ-FUAXNEBDSA-N. The full InChI is InChI=1S/2C33H24F8O6S/c2*1-32(2,3)46-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-45-24-15-19(9-11-22(21)24)48(43,44)47-30-28(37)26(35)25(34)27(36)29(30)38/h2*4-11,14-15,21H,12-13H2,1-3H3/t2*21-/m10/s1.
What are the key properties of tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 1401.20 g/mol, XLogP of 17.41, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4S)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate;tert-butyl 4-[2-[(4R)-7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 158783842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).