1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane

C133H201BrF20O12PS5+ — CID 158947731

About 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane

1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane (PubChem CID 158947731) has the molecular formula C133H201BrF20O12PS5+ and a molecular weight of 2643.23 g/mol. Its IUPAC name is 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane.

Molecular Properties

• Compound Name: 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane
• PubChem CID: 158947731
• Molecular Formula: C133H201BrF20O12PS5+
• Molecular Weight: 2643.23 g/mol
• Exact Mass: 2640.23
• IUPAC Name: 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane
• SMILES: CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)CC4=CC(=O)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3C=CC4=CC(=O)CCC4C3CC[C@@]21C.C[C@]12CCC3c4ccc(O)cc4CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C3C1CC[C@@H]2O.C[S+](CCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12)CCCC(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)CCCSCCCCCCCCCBr.OO.P=S
• InChI: InChI=1S/C34H51F5O3S.C33H49F5O2S.C32H47F5O2S.C20H26O3.C14H24BrF5S.H2O2.HPS/c1-23(40)42-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-43-20-10-17-33(35,36)34(37,38)39;1-31-18-16-27-26-13-12-25(39)22-24(26)21-23(30(27)28(31)14-15-29(31)40)11-8-6-4-3-5-7-9-19-41(2)20-10-17-32(34,35)33(36,37)38;1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37;1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;15-10-6-4-2-1-3-5-7-11-21-12-8-9-13(16,17)14(18,19)20;2*1-2/h22,24,27-31H,3-21H2,1-2H3;12-13,22-23,27-30,40H,3-11,14-21H2,1-2H3;11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3;3,5,11,15-19H,4,6-10H2,1-2H3;1-12H2;1-2H;1H/p+1/t24?,27?,28?,29?,30-,31?,32-;23?,27?,28?,29-,30?,31-,41?;22?,26?,27?,28-,29?,30-;15?,16?,17?,18?,19-,20-;;;/m0000.../s1
• InChIKey: JLALZYIKKUAUAI-HPKGNQTBSA-O
• XLogP: 40.23
• TPSA: 208.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 57
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.23
LogP ≤ 5	40.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane?

The IUPAC name of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane (CID 158947731) is 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane.

What is the SMILES notation for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane?

The canonical SMILES for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane is CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)CC4=CC(=O)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3C=CC4=CC(=O)CCC4C3CC[C@@]21C.C[C@]12CCC3c4ccc(O)cc4CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C3C1CC[C@@H]2O.C[S+](CCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12)CCCC(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)CCCSCCCCCCCCCBr.OO.P=S.

What is the InChIKey of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane?

The InChIKey is JLALZYIKKUAUAI-HPKGNQTBSA-O. The full InChI is InChI=1S/C34H51F5O3S.C33H49F5O2S.C32H47F5O2S.C20H26O3.C14H24BrF5S.H2O2.HPS/c1-23(40)42-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-43-20-10-17-33(35,36)34(37,38)39;1-31-18-16-27-26-13-12-25(39)22-24(26)21-23(30(27)28(31)14-15-29(31)40)11-8-6-4-3-5-7-9-19-41(2)20-10-17-32(34,35)33(36,37)38;1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37;1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;15-10-6-4-2-1-3-5-7-11-21-12-8-9-13(16,17)14(18,19)20;2*1-2/h22,24,27-31H,3-21H2,1-2H3;12-13,22-23,27-30,40H,3-11,14-21H2,1-2H3;11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3;3,5,11,15-19H,4,6-10H2,1-2H3;1-12H2;1-2H;1H/p+1/t24?,27?,28?,29?,30-,31?,32-;23?,27?,28?,29-,30?,31-,41?;22?,26?,27?,28-,29?,30-;15?,16?,17?,18?,19-,20-;;;/m0000.../s1.

What are the key properties of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane?

1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane has a molecular weight of 2643.23 g/mol, XLogP of 40.23, 57 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane;9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl-methyl-(4,4,5,5,5-pentafluoropentyl)sulfanium;hydrogen peroxide;[(13S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(13S,17S)-13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(13S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfanylidenephosphane is sourced from PubChem (CID 158947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).