(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate

C35H38F6O4S2 — CID 140603801

IUPAC(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(OC1C2CC3CC(C2)CC1C3)C(C(F)(F)F)C(CF)(CF)CF
InChIInChI=1S/C35H38F6O4S2/c36-21-34(22-37,23-38)32(35(39,40)41)33(44-31-26-17-24-16-25(19-26)20-27(31)18-24)47(42,43)45-46(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,24-27,31-33H,16-23H2
InChIKeyMTRALSSNHUOQQC-UHFFFAOYSA-N
MW700.81 g/mol
LogP9.47
Rot. Bonds13

About (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate

(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate (PubChem CID 140603801) has the molecular formula C35H38F6O4S2 and a molecular weight of 700.81 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate
PubChem CID140603801
Molecular FormulaC35H38F6O4S2
Molecular Weight700.81 g/mol
Exact Mass700.21
IUPAC Name(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(OC1C2CC3CC(C2)CC1C3)C(C(F)(F)F)C(CF)(CF)CF
InChIInChI=1S/C35H38F6O4S2/c36-21-34(22-37,23-38)32(35(39,40)41)33(44-31-26-17-24-16-25(19-26)20-27(31)18-24)47(42,43)45-46(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,24-27,31-33H,16-23H2
InChIKeyMTRALSSNHUOQQC-UHFFFAOYSA-N
XLogP9.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
CID 171490683
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 163297766
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
2-fluoroethylsulfonylbenzene
CID 66796542
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate (CID 140603801) is (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(OC1C2CC3CC(C2)CC1C3)C(C(F)(F)F)C(CF)(CF)CF.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate?
The InChIKey is MTRALSSNHUOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F6O4S2/c36-21-34(22-37,23-38)32(35(39,40)41)33(44-31-26-17-24-16-25(19-26)20-27(31)18-24)47(42,43)45-46(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,24-27,31-33H,16-23H2.
What are the key properties of (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate?
(triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate has a molecular weight of 700.81 g/mol, XLogP of 9.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate is sourced from PubChem (CID 140603801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).