4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium

C139H174F9NO25S10 — CID 158307852

IUPAC4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19OS.C19H17S.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S.C10H14O3S.8CH4/c22-14-13-16-9-11-19(12-10-16)23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h1-12,22H,13-15H2;2-15H,1H3;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q2*+1;-1;2*+1;;;;;;;;;;;/p-3
InChIKeyGNHQKWKTWJICMJ-UHFFFAOYSA-K
MW2750.55 g/mol
LogP34.64
Rot. Bonds42

About 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium

4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium (PubChem CID 158307852) has the molecular formula C139H174F9NO25S10 and a molecular weight of 2750.55 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium
PubChem CID158307852
Molecular FormulaC139H174F9NO25S10
Molecular Weight2750.55 g/mol
Exact Mass2747.94
IUPAC Name4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19OS.C19H17S.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S.C10H14O3S.8CH4/c22-14-13-16-9-11-19(12-10-16)23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h1-12,22H,13-15H2;2-15H,1H3;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q2*+1;-1;2*+1;;;;;;;;;;;/p-3
InChIKeyGNHQKWKTWJICMJ-UHFFFAOYSA-K
XLogP34.64
TPSA414.94 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002750.55
LogP ≤ 534.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;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
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-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
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
1-Adamantyl 2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroacetate
CID 140237090
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140252926
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252927

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium (CID 158307852) is 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium?
The InChIKey is GNHQKWKTWJICMJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H19OS.C19H17S.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S.C10H14O3S.8CH4/c22-14-13-16-9-11-19(12-10-16)23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h1-12,22H,13-15H2;2-15H,1H3;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q2*+1;-1;2*+1;;;;;;;;;;;/p-3.
What are the key properties of 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium?
4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium has a molecular weight of 2750.55 g/mol, XLogP of 34.64, 42 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;2-[4-(9H-thioxanthen-10-ium-10-yl)phenyl]ethanol;triphenylsulfanium is sourced from PubChem (CID 158307852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).