bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

C145H183F4O19S5+3 — CID 160615646

About bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (PubChem CID 160615646) has the molecular formula C145H183F4O19S5+3 and a molecular weight of 2466.37 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).

Molecular Properties

• Compound Name: bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
• PubChem CID: 160615646
• Molecular Formula: C145H183F4O19S5+3
• Molecular Weight: 2466.37 g/mol
• Exact Mass: 2464.19
• IUPAC Name: bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
• SMILES: C.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CCC(=O)OCC(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C.CC(CCC(=O)OCCCC(=O)OCCS(=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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C30H44O10S.C27H38F2O5.2C22H23S.C15H22F2O2.2C14H14OS.CH4/c1-18(6-9-27(35)39-12-4-5-26(34)40-13-14-41(36,37)38)21-7-8-22-28-23(17-25(33)30(21,22)3)29(2)11-10-20(31)15-19(29)16-24(28)32;1-15(5-8-23(33)34-14-26(3,28)29)18-6-7-19-24-20(13-22(32)27(18,19)4)25(2)10-9-17(30)11-16(25)12-21(24)31;2*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;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;/h18-19,21-23,28H,4-17H2,1-3H3,(H,36,37,38);15-16,18-20,24H,5-14H2,1-4H3;2*4-17H,1-3H3;9-12H,3-8H2,1-2H3;2*1-2,5-8H,3-4,9-10H2;1H4/q;;2*+1;;;;/p+1/t18?,19-,21+,22-,23-,28-,29-,30+;15?,16-,18+,19-,20?,24-,25-,27+;;;;;;/m00....../s1
• InChIKey: RGAZHZDHMZCHIR-ZXBFFSRNSA-O
• XLogP: 31.81
• TPSA: 305.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2466.37
LogP ≤ 5	31.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (CID 160615646) is bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).

What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is C.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CCC(=O)OCC(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C.CC(CCC(=O)OCCCC(=O)OCCS(=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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The InChIKey is RGAZHZDHMZCHIR-ZXBFFSRNSA-O. The full InChI is InChI=1S/C30H44O10S.C27H38F2O5.2C22H23S.C15H22F2O2.2C14H14OS.CH4/c1-18(6-9-27(35)39-12-4-5-26(34)40-13-14-41(36,37)38)21-7-8-22-28-23(17-25(33)30(21,22)3)29(2)11-10-20(31)15-19(29)16-24(28)32;1-15(5-8-23(33)34-14-26(3,28)29)18-6-7-19-24-20(13-22(32)27(18,19)4)25(2)10-9-17(30)11-16(25)12-21(24)31;2*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;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;/h18-19,21-23,28H,4-17H2,1-3H3,(H,36,37,38);15-16,18-20,24H,5-14H2,1-4H3;2*4-17H,1-3H3;9-12H,3-8H2,1-2H3;2*1-2,5-8H,3-4,9-10H2;1H4/q;;2*+1;;;;/p+1/t18?,19-,21+,22-,23-,28-,29-,30+;15?,16-,18+,19-,20?,24-,25-,27+;;;;;;/m00....../s1.

What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) has a molecular weight of 2466.37 g/mol, XLogP of 31.81, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-tert-butylphenyl)-diphenylsulfanium);3,3-difluorobutan-2-yl adamantane-1-carboxylate;2,2-difluoropropyl 4-[(5S,8R,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]pentanoate;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]ethanesulfonate;methane;bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is sourced from PubChem (CID 160615646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).