2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C74H83F5O12S4 — CID 157364320

IUPAC2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[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.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H33F3O4S2.C27H38F2O8S.C18H13S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h7-18,26H,19H2,1-6H3;14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-13H/q;;+1/p-1/t;14?,15?,16-,18+,19-,20-,24-,25-,26+;/m.0./s1
InChIKeyBIZSFZBAZOHDKT-NKGVMULGSA-M
MW1387.72 g/mol
LogP17.02
Rot. Bonds15

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 157364320) has the molecular formula C74H83F5O12S4 and a molecular weight of 1387.72 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
PubChem CID157364320
Molecular FormulaC74H83F5O12S4
Molecular Weight1387.72 g/mol
Exact Mass1386.47
IUPAC Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[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.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H33F3O4S2.C27H38F2O8S.C18H13S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h7-18,26H,19H2,1-6H3;14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-13H/q;;+1/p-1/t;14?,15?,16-,18+,19-,20-,24-,25-,26+;/m.0./s1
InChIKeyBIZSFZBAZOHDKT-NKGVMULGSA-M
XLogP17.02
TPSA201.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.72
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium 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
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
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-[(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
[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
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140252926

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 157364320) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[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.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The InChIKey is BIZSFZBAZOHDKT-NKGVMULGSA-M. The full InChI is InChI=1S/C29H33F3O4S2.C27H38F2O8S.C18H13S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h7-18,26H,19H2,1-6H3;14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-13H/q;;+1/p-1/t;14?,15?,16-,18+,19-,20-,24-,25-,26+;/m.0./s1.
What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1387.72 g/mol, XLogP of 17.02, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 157364320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).