tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone

C68H52Na4O20S4 — CID 123656010

About tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone

tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone (PubChem CID 123656010) has the molecular formula C68H52Na4O20S4 and a molecular weight of 1409.37 g/mol. Its IUPAC name is tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone.

Molecular Properties

• Compound Name: tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone
• PubChem CID: 123656010
• Molecular Formula: C68H52Na4O20S4
• Molecular Weight: 1409.37 g/mol
• Exact Mass: 1408.15
• IUPAC Name: tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone
• SMILES: COc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(C(c7ccccc7)(c7ccccc7)c7ccc(Oc8ccc(C(=O)c9ccc(C)c(S([O-])(O)O)c9)cc8SOO[O-])cc7)cc6)c(S([O-])(O)O)c5)cc4SOO[O-])cc3)OCCO2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C68H56O20S4.4Na/c1-43-13-14-46(41-63(43)91(73,74)75)65(69)44-15-34-58(61(39-44)89-87-85-71)82-55-28-18-50(19-29-55)67(48-9-5-3-6-10-48,49-11-7-4-8-12-49)51-20-30-57(31-21-51)84-60-36-17-47(42-64(60)92(76,77)78)66(70)45-16-35-59(62(40-45)90-88-86-72)83-56-32-24-53(25-33-56)68(80-37-38-81-68)52-22-26-54(79-2)27-23-52;;;;/h3-36,39-42,71-78H,37-38H2,1-2H3;;;;/q;4*+1/p-4
• InChIKey: HTVCMFRPVRQQPK-UHFFFAOYSA-J
• XLogP: 2.43
• TPSA: 299.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.37
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone?

The IUPAC name of tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone (CID 123656010) is tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone.

What is the SMILES notation for tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone?

The canonical SMILES for tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone is COc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(C(c7ccccc7)(c7ccccc7)c7ccc(Oc8ccc(C(=O)c9ccc(C)c(S([O-])(O)O)c9)cc8SOO[O-])cc7)cc6)c(S([O-])(O)O)c5)cc4SOO[O-])cc3)OCCO2)cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone?

The InChIKey is HTVCMFRPVRQQPK-UHFFFAOYSA-J. The full InChI is InChI=1S/C68H56O20S4.4Na/c1-43-13-14-46(41-63(43)91(73,74)75)65(69)44-15-34-58(61(39-44)89-87-85-71)82-55-28-18-50(19-29-55)67(48-9-5-3-6-10-48,49-11-7-4-8-12-49)51-20-30-57(31-21-51)84-60-36-17-47(42-64(60)92(76,77)78)66(70)45-16-35-59(62(40-45)90-88-86-72)83-56-32-24-53(25-33-56)68(80-37-38-81-68)52-22-26-54(79-2)27-23-52;;;;/h3-36,39-42,71-78H,37-38H2,1-2H3;;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone?

tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone has a molecular weight of 1409.37 g/mol, XLogP of 2.43, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[4-[4-[[4-[2-[dihydroxy(oxido)-λ4-sulfanyl]-4-[4-[4-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]phenoxy]-3-oxidoperoxysulfanylbenzoyl]phenoxy]phenyl]-diphenylmethyl]phenoxy]-3-oxidoperoxysulfanylphenyl]-[3-[dihydroxy(oxido)-λ4-sulfanyl]-4-methylphenyl]methanone is sourced from PubChem (CID 123656010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).