2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)

C169H177F9O22S11+4 — CID 157081285

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
SMILESCC1CC2CCC1C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1ccccc1.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/C18H23OS.5C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H14.C7H8O3S.C6H6O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3;2-5H,1H3,(H,8,9,10);1-5H,(H,7,8,9)/q6*+1;;;;;;/p-2
InChIKeyIINRWEKMSMYYHA-UHFFFAOYSA-L
MW3083.97 g/mol
LogP40.24
Rot. Bonds34

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) (PubChem CID 157081285) has the molecular formula C169H177F9O22S11+4 and a molecular weight of 3083.97 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
PubChem CID157081285
Molecular FormulaC169H177F9O22S11+4
Molecular Weight3083.97 g/mol
Exact Mass3080.95
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
SMILESCC1CC2CCC1C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1ccccc1.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/C18H23OS.5C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H14.C7H8O3S.C6H6O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3;2-5H,1H3,(H,8,9,10);1-5H,(H,7,8,9)/q6*+1;;;;;;/p-2
InChIKeyIINRWEKMSMYYHA-UHFFFAOYSA-L
XLogP40.24
TPSA365.64 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003083.97
LogP ≤ 540.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) (CID 157081285) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) is CC1CC2CCC1C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1ccccc1.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)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)?
The InChIKey is IINRWEKMSMYYHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23OS.5C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H14.C7H8O3S.C6H6O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3;2-5H,1H3,(H,8,9,10);1-5H,(H,7,8,9)/q6*+1;;;;;;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) has a molecular weight of 3083.97 g/mol, XLogP of 40.24, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium) is sourced from PubChem (CID 157081285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).