bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

C61H74F4O13S4 — CID 159924382

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H25O3S.2C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;5-8,16H,9-12H2,1-4H3;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;/p-2
InChIKeyNYUXNVRPIXHYOM-UHFFFAOYSA-L
MW1219.51 g/mol
LogP11.49
Rot. Bonds15

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (PubChem CID 159924382) has the molecular formula C61H74F4O13S4 and a molecular weight of 1219.51 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
PubChem CID159924382
Molecular FormulaC61H74F4O13S4
Molecular Weight1219.51 g/mol
Exact Mass1218.39
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H25O3S.2C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;5-8,16H,9-12H2,1-4H3;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;/p-2
InChIKeyNYUXNVRPIXHYOM-UHFFFAOYSA-L
XLogP11.49
TPSA202.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.51
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135061264
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58750873
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 59165225
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360525

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (CID 159924382) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The InChIKey is NYUXNVRPIXHYOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15S.C17H25O3S.2C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;5-8,16H,9-12H2,1-4H3;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;/p-2.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium has a molecular weight of 1219.51 g/mol, XLogP of 11.49, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is sourced from PubChem (CID 159924382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).