2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)

C219H242F8N3O25S14+ — CID 159849497

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)
SMILESC.C=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C16H26.2C13H20O5S.C11H16O3S.C11H16O2.C10H16O4S.C9H12F8N3O6S3.C9H12.CH4/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;1-7-9-2-8-3-10(7)6-11(4-8,5-9)15(12,13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7;/h7*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);8-10H,1-6H2,(H,12,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-6H2;4-6H,1-3H3;1H4/q7*+1;;;;;;;-1;;/p-5
InChIKeyNPTBNXLZKOQTJD-UHFFFAOYSA-I
MW3917.26 g/mol
LogP49.35
Rot. Bonds43

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) (PubChem CID 159849497) has the molecular formula C219H242F8N3O25S14+ and a molecular weight of 3917.26 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)
PubChem CID159849497
Molecular FormulaC219H242F8N3O25S14+
Molecular Weight3917.26 g/mol
Exact Mass3913.37
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)
SMILESC.C=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C16H26.2C13H20O5S.C11H16O3S.C11H16O2.C10H16O4S.C9H12F8N3O6S3.C9H12.CH4/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;1-7-9-2-8-3-10(7)6-11(4-8,5-9)15(12,13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7;/h7*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);8-10H,1-6H2,(H,12,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-6H2;4-6H,1-3H3;1H4/q7*+1;;;;;;;-1;;/p-5
InChIKeyNPTBNXLZKOQTJD-UHFFFAOYSA-I
XLogP49.35
TPSA461.60 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003917.26
LogP ≤ 549.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) (CID 159849497) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) is C.C=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)?
The InChIKey is NPTBNXLZKOQTJD-UHFFFAOYSA-I. The full InChI is InChI=1S/7C18H15S.C16H26.2C13H20O5S.C11H16O3S.C11H16O2.C10H16O4S.C9H12F8N3O6S3.C9H12.CH4/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;1-7-9-2-8-3-10(7)6-11(4-8,5-9)15(12,13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7;/h7*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);8-10H,1-6H2,(H,12,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-6H2;4-6H,1-3H3;1H4/q7*+1;;;;;;;-1;;/p-5.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) has a molecular weight of 3917.26 g/mol, XLogP of 49.35, 43 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium) is sourced from PubChem (CID 159849497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).