2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)

C196H198F2O25S10 — CID 161139445

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)
SMILESCC(F)(F)CC(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccccc1[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.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.2C13H20O5S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H6F2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;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;8-6-4-2-1-3-5(6)7(9)10;1-4(5,6)2-3(7)8/h7*1-15H;2*9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyUNFVYIPPMOSOGF-UHFFFAOYSA-G
MW3312.38 g/mol
LogP38.57
Rot. Bonds36

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium) (PubChem CID 161139445) has the molecular formula C196H198F2O25S10 and a molecular weight of 3312.38 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)
PubChem CID161139445
Molecular FormulaC196H198F2O25S10
Molecular Weight3312.38 g/mol
Exact Mass3309.14
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)
SMILESCC(F)(F)CC(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccccc1[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.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.2C13H20O5S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H6F2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;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;8-6-4-2-1-3-5(6)7(9)10;1-4(5,6)2-3(7)8/h7*1-15H;2*9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyUNFVYIPPMOSOGF-UHFFFAOYSA-G
XLogP38.57
TPSA448.32 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003312.38
LogP ≤ 538.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium) (CID 161139445) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium) is CC(F)(F)CC(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccccc1[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.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;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)?
The InChIKey is UNFVYIPPMOSOGF-UHFFFAOYSA-G. The full InChI is InChI=1S/7C18H15S.2C13H20O5S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H6F2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;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;8-6-4-2-1-3-5(6)7(9)10;1-4(5,6)2-3(7)8/h7*1-15H;2*9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q7*+1;;;;;;;/p-7.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium) has a molecular weight of 3312.38 g/mol, XLogP of 38.57, 36 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;heptakis(triphenylsulfanium) is sourced from PubChem (CID 161139445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).