[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H29F9O6S2 — CID 142331758

About [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142331758) has the molecular formula C37H29F9O6S2 and a molecular weight of 804.75 g/mol. Its IUPAC name is [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 142331758
• Molecular Formula: C37H29F9O6S2
• Molecular Weight: 804.75 g/mol
• Exact Mass: 804.13
• IUPAC Name: [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: COC(OC)(c1ccc(-c2ccc(O)cc2)cc1)c1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H29F9O6S2/c1-50-33(51-2,27-17-13-25(14-18-27)26-15-21-29(47)22-16-26)28-19-23-32(24-20-28)53(30-9-5-3-6-10-30,31-11-7-4-8-12-31)52-54(48,49)37(45,46)35(40,41)34(38,39)36(42,43)44/h3-24,47H,1-2H3
• InChIKey: GOBUDJRGNUXNCZ-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142331758) is [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COC(OC)(c1ccc(-c2ccc(O)cc2)cc1)c1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is GOBUDJRGNUXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F9O6S2/c1-50-33(51-2,27-17-13-25(14-18-27)26-15-21-29(47)22-16-26)28-19-23-32(24-20-28)53(30-9-5-3-6-10-30,31-11-7-4-8-12-31)52-54(48,49)37(45,46)35(40,41)34(38,39)36(42,43)44/h3-24,47H,1-2H3.

What are the key properties of [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 804.75 g/mol, XLogP of 10.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142331758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).