benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride

C186H234F12O17P2S8 — CID 159938124

About benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride

benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride (PubChem CID 159938124) has the molecular formula C186H234F12O17P2S8 and a molecular weight of 3288.36 g/mol. Its IUPAC name is benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride.

Molecular Properties

• Compound Name: benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride
• PubChem CID: 159938124
• Molecular Formula: C186H234F12O17P2S8
• Molecular Weight: 3288.36 g/mol
• Exact Mass: 3285.45
• IUPAC Name: benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride
• SMILES: C.CC(C)CC(=O)c1ccccc1.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCS(=O)(=O)O.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12.Cc1cc(C)c(C)c(C)c1.Cc1ccccc1.F.F.FP(F)(F)(F)F.FP(F)(F)(F)F.O=C(CC1CCCC1)c1ccc2ccccc2c1.O=C(CC1CCCCC1)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.Sc1ccc(Cc2ccccc2)cc1.Sc1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccc(Sc3ccccc3)cc2)cc1.c1ccc(Cc2ccc(Sc3ccccc3)cc2)cc1
• InChI: InChI=1S/2C19H16S.C17H18O.C16H14O5S.C14H18O.2C13H12S.2C13H28.C11H14O.C10H14.C8H18O3S.C7H8.2C6H6O3S.CH4.2F5P.2FH/c2*1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)20-18-9-5-2-6-10-18;18-17(11-13-5-1-2-6-13)16-10-9-14-7-3-4-8-15(14)12-16;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;2*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;2*1-3-5-7-9-11-13-12-10-8-6-4-2;1-9(2)8-11(12)10-6-4-3-5-7-10;1-7-5-8(2)10(4)9(3)6-7;1-2-3-4-5-6-7-8-12(9,10)11;1-7-5-3-2-4-6-7;2*7-10(8,9)6-4-2-1-3-5-6;;2*1-6(2,3,4)5;;/h2*1-14H,15H2;3-4,7-10,12-13H,1-2,5-6,11H2;3-9H,1-2H3,(H,17,18,19);2,5-6,9-10,12H,1,3-4,7-8,11H2;2*1-9,14H,10H2;2*3-13H2,1-2H3;3-7,9H,8H2,1-2H3;5-6H,1-4H3;2-8H2,1H3,(H,9,10,11);2-6H,1H3;2*1-5H,(H,7,8,9);1H4;;;2*1H
• InChIKey: OANGZDLRSROSSD-UHFFFAOYSA-N
• XLogP: 59.12
• TPSA: 287.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 53
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3288.36
LogP ≤ 5	59.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride?

The IUPAC name of benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride (CID 159938124) is benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride.

What is the SMILES notation for benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride?

The canonical SMILES for benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride is C.CC(C)CC(=O)c1ccccc1.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCS(=O)(=O)O.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12.Cc1cc(C)c(C)c(C)c1.Cc1ccccc1.F.F.FP(F)(F)(F)F.FP(F)(F)(F)F.O=C(CC1CCCC1)c1ccc2ccccc2c1.O=C(CC1CCCCC1)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.Sc1ccc(Cc2ccccc2)cc1.Sc1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccc(Sc3ccccc3)cc2)cc1.c1ccc(Cc2ccc(Sc3ccccc3)cc2)cc1.

What is the InChIKey of benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride?

The InChIKey is OANGZDLRSROSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16S.C17H18O.C16H14O5S.C14H18O.2C13H12S.2C13H28.C11H14O.C10H14.C8H18O3S.C7H8.2C6H6O3S.CH4.2F5P.2FH/c2*1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)20-18-9-5-2-6-10-18;18-17(11-13-5-1-2-6-13)16-10-9-14-7-3-4-8-15(14)12-16;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;2*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;2*1-3-5-7-9-11-13-12-10-8-6-4-2;1-9(2)8-11(12)10-6-4-3-5-7-10;1-7-5-8(2)10(4)9(3)6-7;1-2-3-4-5-6-7-8-12(9,10)11;1-7-5-3-2-4-6-7;2*7-10(8,9)6-4-2-1-3-5-6;;2*1-6(2,3,4)5;;/h2*1-14H,15H2;3-4,7-10,12-13H,1-2,5-6,11H2;3-9H,1-2H3,(H,17,18,19);2,5-6,9-10,12H,1,3-4,7-8,11H2;2*1-9,14H,10H2;2*3-13H2,1-2H3;3-7,9H,8H2,1-2H3;5-6H,1-4H3;2-8H2,1H3,(H,9,10,11);2-6H,1H3;2*1-5H,(H,7,8,9);1H4;;;2*1H.

What are the key properties of benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride?

benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride has a molecular weight of 3288.36 g/mol, XLogP of 59.12, 53 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;bis(4-benzylbenzenethiol);bis(1-benzyl-4-phenylsulfanylbenzene);2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;9,10-dimethoxyanthracene-2-sulfonic acid;methane;3-methyl-1-phenylbutan-1-one;octane-1-sulfonic acid;bis(pentafluoro-λ5-phosphane);1,2,3,5-tetramethylbenzene;toluene;bis(tridecane);dihydrofluoride is sourced from PubChem (CID 159938124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).