2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)

C180H207F4O30S9+ — CID 160817960

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[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
InChIInChI=1S/5C18H15S.C17H28O2.C15H20F2O7S.C15H23FO6S.C15H23FO5S.C13H20O5S.C8H16O2.C7H6O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2;8-6-4-2-1-3-5(6)7(9)10/h5*1-15H;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,20,21,22);10-12,18H,1-9H2,(H,19,20,21);10-13H,1-9H2,(H,18,19,20);9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3;1-4,8H,(H,9,10)/q5*+1;;;;;;;/p-4
InChIKeySFDRCOCKEYXRPG-UHFFFAOYSA-J
MW3215.20 g/mol
LogP36.75
Rot. Bonds44

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium) (PubChem CID 160817960) has the molecular formula C180H207F4O30S9+ and a molecular weight of 3215.20 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)
PubChem CID160817960
Molecular FormulaC180H207F4O30S9+
Molecular Weight3215.20 g/mol
Exact Mass3212.21
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[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
InChIInChI=1S/5C18H15S.C17H28O2.C15H20F2O7S.C15H23FO6S.C15H23FO5S.C13H20O5S.C8H16O2.C7H6O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2;8-6-4-2-1-3-5(6)7(9)10/h5*1-15H;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,20,21,22);10-12,18H,1-9H2,(H,19,20,21);10-13H,1-9H2,(H,18,19,20);9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3;1-4,8H,(H,9,10)/q5*+1;;;;;;;/p-4
InChIKeySFDRCOCKEYXRPG-UHFFFAOYSA-J
XLogP36.75
TPSA490.66 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003215.20
LogP ≤ 536.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium) (CID 160817960) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium) is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[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.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)?
The InChIKey is SFDRCOCKEYXRPG-UHFFFAOYSA-J. The full InChI is InChI=1S/5C18H15S.C17H28O2.C15H20F2O7S.C15H23FO6S.C15H23FO5S.C13H20O5S.C8H16O2.C7H6O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2;8-6-4-2-1-3-5(6)7(9)10/h5*1-15H;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,20,21,22);10-12,18H,1-9H2,(H,19,20,21);10-13H,1-9H2,(H,18,19,20);9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3;1-4,8H,(H,9,10)/q5*+1;;;;;;;/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium) has a molecular weight of 3215.20 g/mol, XLogP of 36.75, 44 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 160817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).