hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium

C164H214F30O35S12 — CID 159249224

IUPAChexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COCCOc1ccc([S+]2CCCC2)cc1.COCCOc1ccc([S+]2CCCCC2)cc1.COc1ccc([S+]2CCCCC2)cc1.Cc1ccc([S+]2CCCCC2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23S.6C14H17F5O5S.C14H21O2S.C14H21S.C13H19O2S.C12H17OS.C12H17S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;6*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;1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-8-9-15-12-4-6-13(7-5-12)16-10-2-3-11-16;1-13-11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13/h7-10H,4-6,11-12H2,1-3H3;6*7-10H,1-6H2,(H,21,22,23);5-8H,2-4,9-12H2,1H3;6-9H,4-5,10-11H2,1-3H3;4-7H,2-3,8-11H2,1H3;5-8H,2-4,9-10H2,1H3;5-8H,2-4,9-10H2,1H3/q+1;;;;;;;5*+1/p-6
InChIKeyKVBPQPORKCNWHV-UHFFFAOYSA-H
MW3700.22 g/mol
LogP36.16
Rot. Bonds39

About hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium

hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium (PubChem CID 159249224) has the molecular formula C164H214F30O35S12 and a molecular weight of 3700.22 g/mol. Its IUPAC name is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium.

Molecular Properties

Compound Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium
PubChem CID159249224
Molecular FormulaC164H214F30O35S12
Molecular Weight3700.22 g/mol
Exact Mass3697.11
IUPAC Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COCCOc1ccc([S+]2CCCC2)cc1.COCCOc1ccc([S+]2CCCCC2)cc1.COc1ccc([S+]2CCCCC2)cc1.Cc1ccc([S+]2CCCCC2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23S.6C14H17F5O5S.C14H21O2S.C14H21S.C13H19O2S.C12H17OS.C12H17S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;6*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;1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-8-9-15-12-4-6-13(7-5-12)16-10-2-3-11-16;1-13-11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13/h7-10H,4-6,11-12H2,1-3H3;6*7-10H,1-6H2,(H,21,22,23);5-8H,2-4,9-12H2,1H3;6-9H,4-5,10-11H2,1-3H3;4-7H,2-3,8-11H2,1H3;5-8H,2-4,9-10H2,1H3;5-8H,2-4,9-10H2,1H3/q+1;;;;;;;5*+1/p-6
InChIKeyKVBPQPORKCNWHV-UHFFFAOYSA-H
XLogP36.16
TPSA547.15 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003700.22
LogP ≤ 536.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium with MolForge

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Related Compounds

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-[4-[[4-[1,1-Bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
CID 157105077
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504
2-[2-(4-Diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157134998
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157167081
Bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);triphenylsulfanium
CID 157187510
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090
1,1-Difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
CID 157210860
(4-Tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 157221975
2-[4-[[4-(2-Tert-butyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5-dimethyl-2-propan-2-yl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-dimethyl-2-naphthalen-2-yl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
CID 157234432
2-[4-Bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157315723
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157318279

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium?
The IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium (CID 159249224) is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium.
What is the SMILES notation for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium?
The canonical SMILES for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COCCOc1ccc([S+]2CCCC2)cc1.COCCOc1ccc([S+]2CCCCC2)cc1.COc1ccc([S+]2CCCCC2)cc1.Cc1ccc([S+]2CCCCC2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium?
The InChIKey is KVBPQPORKCNWHV-UHFFFAOYSA-H. The full InChI is InChI=1S/C15H23S.6C14H17F5O5S.C14H21O2S.C14H21S.C13H19O2S.C12H17OS.C12H17S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;6*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;1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-8-9-15-12-4-6-13(7-5-12)16-10-2-3-11-16;1-13-11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13/h7-10H,4-6,11-12H2,1-3H3;6*7-10H,1-6H2,(H,21,22,23);5-8H,2-4,9-12H2,1H3;6-9H,4-5,10-11H2,1-3H3;4-7H,2-3,8-11H2,1H3;5-8H,2-4,9-10H2,1H3;5-8H,2-4,9-10H2,1H3/q+1;;;;;;;5*+1/p-6.
What are the key properties of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium?
hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium has a molecular weight of 3700.22 g/mol, XLogP of 36.16, 39 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium;1-(4-methylphenyl)thian-1-ium is sourced from PubChem (CID 159249224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).