(2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium

C39H40F5O12S2+ — CID 57005930

About (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium

(2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium (PubChem CID 57005930) has the molecular formula C39H40F5O12S2+ and a molecular weight of 859.86 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium
• PubChem CID: 57005930
• Molecular Formula: C39H40F5O12S2+
• Molecular Weight: 859.86 g/mol
• Exact Mass: 859.19
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium
• SMILES: CC(C)(C)OC(=O)Oc1ccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C39H39F5O12S2/c1-37(2,3)53-34(45)50-22-10-16-25(17-11-22)57(26-18-12-23(13-19-26)51-35(46)54-38(4,5)6,27-20-14-24(15-21-27)52-36(47)55-39(7,8)9)56-58(48,49)33-31(43)29(41)28(40)30(42)32(33)44/h10-21H,1-9H3/p+1
• InChIKey: GENWBJXNDCMGGZ-UHFFFAOYSA-O
• XLogP: 11.00
• TPSA: 153.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.86
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium (CID 57005930) is (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium is CC(C)(C)OC(=O)Oc1ccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium?

The InChIKey is GENWBJXNDCMGGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H39F5O12S2/c1-37(2,3)53-34(45)50-22-10-16-25(17-11-22)57(26-18-12-23(13-19-26)51-35(46)54-38(4,5)6,27-20-14-24(15-21-27)52-36(47)55-39(7,8)9)56-58(48,49)33-31(43)29(41)28(40)30(42)32(33)44/h10-21H,1-9H3/p+1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium?

(2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium has a molecular weight of 859.86 g/mol, XLogP of 11.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 57005930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).