acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane

C91H132FN7O30S5 — CID 159172071

About acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane

acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane (PubChem CID 159172071) has the molecular formula C91H132FN7O30S5 and a molecular weight of 2010.57 g/mol. Its IUPAC name is acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane.

Molecular Properties

• Compound Name: acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane
• PubChem CID: 159172071
• Molecular Formula: C91H132FN7O30S5
• Molecular Weight: 2010.57 g/mol
• Exact Mass: 2008.93
• IUPAC Name: acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane
• SMILES: C.C.C.CC(=O)Nc1cccc2c1C(=O)OC2=O.CC(=O)O.CCN.CCN.O=Cc1ccc(O)c(O)c1.S.S.[2H]C([2H])([2H])C([2H])([2H])Oc1cc(C(N)CS(C)(=O)=O)ccc1OC.[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.[2H]C([2H])([2H])Oc1ccc(C=O)cc1O.[2H]C([2H])([2H])Oc1ccc(C=O)cc1OC([2H])([2H])C([2H])([2H])[2H].[2H]CF
• InChI: InChI=1S/C22H24N2O7S.2C12H19NO4S.C10H7NO4.C10H12O3.C8H8O3.C7H6O3.2C2H7N.C2H4O2.CH3F.3CH4.2H2S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;2*1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;1-3-13-10-6-8(7-11)4-5-9(10)12-2;1-11-8-3-2-6(5-9)4-7(8)10;8-4-5-1-2-6(9)7(10)3-5;2*1-2-3;1-2(3)4;1-2;;;;;/h6-11,17H,5,12H2,1-4H3,(H,23,25);2*5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);4-7H,3H2,1-2H3;2-5,10H,1H3;1-4,9-10H;2*2-3H2,1H3;1H3,(H,3,4);1H3;3*1H4;2*1H2/t17-;10-;;;;;;;;;;;;;;/m11............../s1/i1D3,5D2;2*1D3,4D2;;1D3,2D3,3D2;1D3;;;;;1D
• InChIKey: YDIXWXFGQDXNRL-DIXSCYTQSA-N
• XLogP: 12.44
• TPSA: 577.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.57
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane?

The IUPAC name of acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane (CID 159172071) is acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane.

What is the SMILES notation for acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane?

The canonical SMILES for acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane is C.C.C.CC(=O)Nc1cccc2c1C(=O)OC2=O.CC(=O)O.CCN.CCN.O=Cc1ccc(O)c(O)c1.S.S.[2H]C([2H])([2H])C([2H])([2H])Oc1cc(C(N)CS(C)(=O)=O)ccc1OC.[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.[2H]C([2H])([2H])Oc1ccc(C=O)cc1O.[2H]C([2H])([2H])Oc1ccc(C=O)cc1OC([2H])([2H])C([2H])([2H])[2H].[2H]CF.

What is the InChIKey of acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane?

The InChIKey is YDIXWXFGQDXNRL-DIXSCYTQSA-N. The full InChI is InChI=1S/C22H24N2O7S.2C12H19NO4S.C10H7NO4.C10H12O3.C8H8O3.C7H6O3.2C2H7N.C2H4O2.CH3F.3CH4.2H2S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;2*1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;1-3-13-10-6-8(7-11)4-5-9(10)12-2;1-11-8-3-2-6(5-9)4-7(8)10;8-4-5-1-2-6(9)7(10)3-5;2*1-2-3;1-2(3)4;1-2;;;;;/h6-11,17H,5,12H2,1-4H3,(H,23,25);2*5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);4-7H,3H2,1-2H3;2-5,10H,1H3;1-4,9-10H;2*2-3H2,1H3;1H3,(H,3,4);1H3;3*1H4;2*1H2/t17-;10-;;;;;;;;;;;;;;/m11............../s1/i1D3,5D2;2*1D3,4D2;;1D3,2D3,3D2;1D3;;;;;1D;;;;;.

What are the key properties of acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane?

acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane has a molecular weight of 2010.57 g/mol, XLogP of 12.44, 34 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane is sourced from PubChem (CID 159172071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).