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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium)

C224H226F2O29S12 — CID 162004135

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;4-oxoadamantane-1-sulfonate;octakis(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.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/8C18H15S.2C13H20O5S.C12H16O4.C11H16O2.C10H14O4S.C10H16O4S.C7H6O3.C4H6F2O2/c8*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;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;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/h8*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);6-8H,1-5H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q8*+1;;;;;;;;/p-8
InChIKeyYSPGWBKHMWDHTF-UHFFFAOYSA-F
MW3805.04 g/mol
LogP44.03
Rot. Bonds40

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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium) (PubChem CID 162004135) has the molecular formula C224H226F2O29S12 and a molecular weight of 3805.04 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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium)
PubChem CID162004135
Molecular FormulaC224H226F2O29S12
Molecular Weight3805.04 g/mol
Exact Mass3801.28
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;4-oxoadamantane-1-sulfonate;octakis(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.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/8C18H15S.2C13H20O5S.C12H16O4.C11H16O2.C10H14O4S.C10H16O4S.C7H6O3.C4H6F2O2/c8*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;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;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/h8*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);6-8H,1-5H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q8*+1;;;;;;;;/p-8
InChIKeyYSPGWBKHMWDHTF-UHFFFAOYSA-F
XLogP44.03
TPSA522.59 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003805.04
LogP ≤ 544.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze 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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium) with MolForge

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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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium) (CID 162004135) 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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(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.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)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.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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium)?
The InChIKey is YSPGWBKHMWDHTF-UHFFFAOYSA-F. The full InChI is InChI=1S/8C18H15S.2C13H20O5S.C12H16O4.C11H16O2.C10H14O4S.C10H16O4S.C7H6O3.C4H6F2O2/c8*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;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;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/h8*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);6-8H,1-5H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);2H2,1H3,(H,7,8)/q8*+1;;;;;;;;/p-8.
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;4-oxoadamantane-1-sulfonate;octakis(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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium) has a molecular weight of 3805.04 g/mol, XLogP of 44.03, 40 rotatable bonds, 1 hydrogen bond donors, and 28 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;4-oxoadamantane-1-sulfonate;octakis(triphenylsulfanium) is sourced from PubChem (CID 162004135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).