sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide

C127H208FN2NaO44P4S12 — CID 157369597

IUPACsodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide
SMILESCC.CC.CC.CC.CC.CC.CC.CCOP(=O)(CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1)OCC.CCOP(=O)(CCOCCN)OCC.CCOP(=O)(F)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.CCOP(=O)(O)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OCCSSCCO)c1ccccc1.O=C(OCCSSCCOC(=O)c1ccccc1)ON1C(=O)CCC1=O.OCCSSCCO.[Na+].[OH-]
InChIInChI=1S/C21H33O8PS2.C19H28FO7PS2.C19H29O8PS2.C16H17NO7S2.C11H14O3S2.C8H20NO4P.C8H8O2.C7H6O2.C4H10O2S2.7C2H6.Na.H2O/c1-3-28-30(24,29-4-2)16-13-25-12-8-11-20(22)26-14-17-31-32-18-15-27-21(23)19-9-6-5-7-10-19;1-2-27-28(20,23)14-11-24-10-6-9-18(21)25-12-15-29-30-16-13-26-19(22)17-7-4-3-5-8-17;1-2-27-28(22,23)14-11-24-10-6-9-18(20)25-12-15-29-30-16-13-26-19(21)17-7-4-3-5-8-17;18-13-6-7-14(19)17(13)24-16(21)23-9-11-26-25-10-8-22-15(20)12-4-2-1-3-5-12;12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10;1-3-12-14(10,13-4-2)8-7-11-6-5-9;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;5-1-3-7-8-4-2-6;7*1-2;;/h5-7,9-10H,3-4,8,11-18H2,1-2H3;3-5,7-8H,2,6,9-16H2,1H3;3-5,7-8H,2,6,9-16H2,1H3,(H,22,23);1-5H,6-11H2;1-5,12H,6-9H2;3-9H2,1-2H3;2-6H,1H3;1-5H,(H,8,9);5-6H,1-4H2;7*1-2H3;;1H2/q;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyBJPGIBZTRDJSDA-UHFFFAOYSA-M
MW3017.72 g/mol
LogP26.49
Rot. Bonds85

About sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide

sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide (PubChem CID 157369597) has the molecular formula C127H208FN2NaO44P4S12 and a molecular weight of 3017.72 g/mol. Its IUPAC name is sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide.

Molecular Properties

Compound Namesodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide
PubChem CID157369597
Molecular FormulaC127H208FN2NaO44P4S12
Molecular Weight3017.72 g/mol
Exact Mass3014.96
IUPAC Namesodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide
SMILESCC.CC.CC.CC.CC.CC.CC.CCOP(=O)(CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1)OCC.CCOP(=O)(CCOCCN)OCC.CCOP(=O)(F)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.CCOP(=O)(O)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OCCSSCCO)c1ccccc1.O=C(OCCSSCCOC(=O)c1ccccc1)ON1C(=O)CCC1=O.OCCSSCCO.[Na+].[OH-]
InChIInChI=1S/C21H33O8PS2.C19H28FO7PS2.C19H29O8PS2.C16H17NO7S2.C11H14O3S2.C8H20NO4P.C8H8O2.C7H6O2.C4H10O2S2.7C2H6.Na.H2O/c1-3-28-30(24,29-4-2)16-13-25-12-8-11-20(22)26-14-17-31-32-18-15-27-21(23)19-9-6-5-7-10-19;1-2-27-28(20,23)14-11-24-10-6-9-18(21)25-12-15-29-30-16-13-26-19(22)17-7-4-3-5-8-17;1-2-27-28(22,23)14-11-24-10-6-9-18(20)25-12-15-29-30-16-13-26-19(21)17-7-4-3-5-8-17;18-13-6-7-14(19)17(13)24-16(21)23-9-11-26-25-10-8-22-15(20)12-4-2-1-3-5-12;12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10;1-3-12-14(10,13-4-2)8-7-11-6-5-9;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;5-1-3-7-8-4-2-6;7*1-2;;/h5-7,9-10H,3-4,8,11-18H2,1-2H3;3-5,7-8H,2,6,9-16H2,1H3;3-5,7-8H,2,6,9-16H2,1H3,(H,22,23);1-5H,6-11H2;1-5,12H,6-9H2;3-9H2,1-2H3;2-6H,1H3;1-5H,(H,8,9);5-6H,1-4H2;7*1-2H3;;1H2/q;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyBJPGIBZTRDJSDA-UHFFFAOYSA-M
XLogP26.49
TPSA644.43 Ų
H-Bond Donors6
H-Bond Acceptors55
Rotatable Bonds85
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003017.72
LogP ≤ 526.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide?
The IUPAC name of sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide (CID 157369597) is sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide.
What is the SMILES notation for sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide?
The canonical SMILES for sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide is CC.CC.CC.CC.CC.CC.CC.CCOP(=O)(CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1)OCC.CCOP(=O)(CCOCCN)OCC.CCOP(=O)(F)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.CCOP(=O)(O)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OCCSSCCO)c1ccccc1.O=C(OCCSSCCOC(=O)c1ccccc1)ON1C(=O)CCC1=O.OCCSSCCO.[Na+].[OH-].
What is the InChIKey of sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide?
The InChIKey is BJPGIBZTRDJSDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33O8PS2.C19H28FO7PS2.C19H29O8PS2.C16H17NO7S2.C11H14O3S2.C8H20NO4P.C8H8O2.C7H6O2.C4H10O2S2.7C2H6.Na.H2O/c1-3-28-30(24,29-4-2)16-13-25-12-8-11-20(22)26-14-17-31-32-18-15-27-21(23)19-9-6-5-7-10-19;1-2-27-28(20,23)14-11-24-10-6-9-18(21)25-12-15-29-30-16-13-26-19(22)17-7-4-3-5-8-17;1-2-27-28(22,23)14-11-24-10-6-9-18(20)25-12-15-29-30-16-13-26-19(21)17-7-4-3-5-8-17;18-13-6-7-14(19)17(13)24-16(21)23-9-11-26-25-10-8-22-15(20)12-4-2-1-3-5-12;12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10;1-3-12-14(10,13-4-2)8-7-11-6-5-9;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;5-1-3-7-8-4-2-6;7*1-2;;/h5-7,9-10H,3-4,8,11-18H2,1-2H3;3-5,7-8H,2,6,9-16H2,1H3;3-5,7-8H,2,6,9-16H2,1H3,(H,22,23);1-5H,6-11H2;1-5,12H,6-9H2;3-9H2,1-2H3;2-6H,1H3;1-5H,(H,8,9);5-6H,1-4H2;7*1-2H3;;1H2/q;;;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide?
sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide has a molecular weight of 3017.72 g/mol, XLogP of 26.49, 85 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide is sourced from PubChem (CID 157369597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).