2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium

C78H101F2O17S7+ — CID 159056016

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium
SMILESC.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(C[S+]1CCOCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29O2S.C18H15S.C13H18F2O5S.2C12H15O2S.2CH4O3S.CH4/c1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;2*1-5(2,3)4;/h8-11,16H,3-7,12-15H2,1-2H3;1-15H;8-10H,1-7H2,(H,17,18,19);2*1-5H,6-10H2;2*1H3,(H,2,3,4);1H4/q2*+1;;2*+1;;;/p-3
InChIKeyWNAJKSHWAYPPEJ-UHFFFAOYSA-K
MW1573.11 g/mol
LogP13.00
Rot. Bonds17

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium (PubChem CID 159056016) has the molecular formula C78H101F2O17S7+ and a molecular weight of 1573.11 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium
PubChem CID159056016
Molecular FormulaC78H101F2O17S7+
Molecular Weight1573.11 g/mol
Exact Mass1571.50
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium
SMILESC.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(C[S+]1CCOCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29O2S.C18H15S.C13H18F2O5S.2C12H15O2S.2CH4O3S.CH4/c1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;2*1-5(2,3)4;/h8-11,16H,3-7,12-15H2,1-2H3;1-15H;8-10H,1-7H2,(H,17,18,19);2*1-5H,6-10H2;2*1H3,(H,2,3,4);1H4/q2*+1;;2*+1;;;/p-3
InChIKeyWNAJKSHWAYPPEJ-UHFFFAOYSA-K
XLogP13.00
TPSA276.80 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.11
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium with MolForge

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Related Compounds

2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87614907
1,1-Difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 138509367
1-Adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 140513491
[1-[[4-[1-(4-Cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140854874
[4-[Ethyl-methyl-[4-(4-phenylsulfanylbenzoyl)phenyl]-lambda4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate
CID 141760365
[5-Ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 146344452
bis(2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate);bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluorobutane-1-sulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pentakis(triphenylsulfanium)
CID 157095980
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)
CID 157161260
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157437181
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
CID 157581676
Bis(3,5-difluorophenyl)-phenylsulfanium;tris(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;2-methyl-10-phenylthioxanthen-10-ium-9-one
CID 157718075
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(triphenylsulfanium)
CID 157831791

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium (CID 159056016) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium is C.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(C[S+]1CCOCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium?
The InChIKey is WNAJKSHWAYPPEJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H29O2S.C18H15S.C13H18F2O5S.2C12H15O2S.2CH4O3S.CH4/c1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;2*1-5(2,3)4;/h8-11,16H,3-7,12-15H2,1-2H3;1-15H;8-10H,1-7H2,(H,17,18,19);2*1-5H,6-10H2;2*1H3,(H,2,3,4);1H4/q2*+1;;2*+1;;;/p-3.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium has a molecular weight of 1573.11 g/mol, XLogP of 13.00, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;methane;methanesulfonate;bis(2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone);triphenylsulfanium is sourced from PubChem (CID 159056016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).