(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)

C135H148F7O15S5+3 — CID 157452300

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H43F3O10S.C22H23S.3C18H15S.C14H18F2O3.C14H20F2O2/c1-17(6-9-26(38)43-12-4-5-27(39)44-25(31(32,33)34)16-45(40,41)42)20-7-8-21-28-22(15-24(37)30(20,21)3)29(2)11-10-19(35)13-18(29)14-23(28)36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h17-18,20-22,25,28H,4-16H2,1-3H3,(H,40,41,42);4-17H,1-3H3;3*1-15H;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3/q;4*+1;;/p-1/t17?,18-,20+,21-,22-,25?,28-,29-,30+;;;;;;/m0....../s1
InChIKeyBSYBYNCUHUSMPT-IXQNVMBVSA-M
MW2303.97 g/mol
LogP30.74
Rot. Bonds29

About (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 157452300) has the molecular formula C135H148F7O15S5+3 and a molecular weight of 2303.97 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)
PubChem CID157452300
Molecular FormulaC135H148F7O15S5+3
Molecular Weight2303.97 g/mol
Exact Mass2301.93
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H43F3O10S.C22H23S.3C18H15S.C14H18F2O3.C14H20F2O2/c1-17(6-9-26(38)43-12-4-5-27(39)44-25(31(32,33)34)16-45(40,41)42)20-7-8-21-28-22(15-24(37)30(20,21)3)29(2)11-10-19(35)13-18(29)14-23(28)36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h17-18,20-22,25,28H,4-16H2,1-3H3,(H,40,41,42);4-17H,1-3H3;3*1-15H;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3/q;4*+1;;/p-1/t17?,18-,20+,21-,22-,25?,28-,29-,30+;;;;;;/m0....../s1
InChIKeyBSYBYNCUHUSMPT-IXQNVMBVSA-M
XLogP30.74
TPSA230.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002303.97
LogP ≤ 530.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
2-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87130345
2-[4-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87131626
2-[4-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87432782
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
CID 87433264
[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate
CID 89400840
[2,2-Difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylethyl] 4-oxoadamantane-1-carboxylate
CID 140131046
1-[4-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethanesulfonic acid
CID 140148588
1-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethanesulfonic acid
CID 140148589
[4-Oxo-4-[1,1,1,3,3-pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl]oxybutyl] 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 141610370
[3,3,4,4-tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylbutyl] 4-(13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145838968
3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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]pentanoate;triphenylsulfanium
CID 157114295

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) (CID 157452300) is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)?
The InChIKey is BSYBYNCUHUSMPT-IXQNVMBVSA-M. The full InChI is InChI=1S/C31H43F3O10S.C22H23S.3C18H15S.C14H18F2O3.C14H20F2O2/c1-17(6-9-26(38)43-12-4-5-27(39)44-25(31(32,33)34)16-45(40,41)42)20-7-8-21-28-22(15-24(37)30(20,21)3)29(2)11-10-19(35)13-18(29)14-23(28)36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h17-18,20-22,25,28H,4-16H2,1-3H3,(H,40,41,42);4-17H,1-3H3;3*1-15H;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3/q;4*+1;;/p-1/t17?,18-,20+,21-,22-,25?,28-,29-,30+;;;;;;/m0....../s1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 2303.97 g/mol, XLogP of 30.74, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 157452300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).