2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium

C74H74F12O18S4 — CID 161234187

About 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium

2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium (PubChem CID 161234187) has the molecular formula C74H74F12O18S4 and a molecular weight of 1607.63 g/mol. Its IUPAC name is 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium.

Molecular Properties

• Compound Name: 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium
• PubChem CID: 161234187
• Molecular Formula: C74H74F12O18S4
• Molecular Weight: 1607.63 g/mol
• Exact Mass: 1606.36
• IUPAC Name: 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium
• SMILES: CC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(OC2CCCCO2)cc1
• InChI: InChI=1S/C27H23O2S.C23H19F2O2S.2C12H17F5O7S/c1-21(22-11-5-2-6-12-22)29-27(28)23-17-19-26(20-18-23)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;24-15-4-10-21-19(13-15)20-14-16(25)5-11-22(20)28(21)18-8-6-17(7-9-18)27-23-3-1-2-12-26-23;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h2-21H,1H3;4-11,13-14,23H,1-3,12H2;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2
• InChIKey: UZDOAWRWXSQGTJ-UHFFFAOYSA-L
• XLogP: 17.55
• TPSA: 264.36 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.63
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium?

The IUPAC name of 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium (CID 161234187) is 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium.

What is the SMILES notation for 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium?

The canonical SMILES for 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium is CC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(OC2CCCCO2)cc1.

What is the InChIKey of 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium?

The InChIKey is UZDOAWRWXSQGTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23O2S.C23H19F2O2S.2C12H17F5O7S/c1-21(22-11-5-2-6-12-22)29-27(28)23-17-19-26(20-18-23)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;24-15-4-10-21-19(13-15)20-14-16(25)5-11-22(20)28(21)18-8-6-17(7-9-18)27-23-3-1-2-12-26-23;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h2-21H,1H3;4-11,13-14,23H,1-3,12H2;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2.

What are the key properties of 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium?

2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium has a molecular weight of 1607.63 g/mol, XLogP of 17.55, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium is sourced from PubChem (CID 161234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).