bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate

C71H46O13S2 — CID 141015314

About bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate

bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate (PubChem CID 141015314) has the molecular formula C71H46O13S2 and a molecular weight of 1171.27 g/mol. Its IUPAC name is bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate
• PubChem CID: 141015314
• Molecular Formula: C71H46O13S2
• Molecular Weight: 1171.27 g/mol
• Exact Mass: 1170.24
• IUPAC Name: bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)OS(=O)c1c2c(c(C(=O)Oc3cccc4c3Cc3ccccc3-4)c(S(=O)(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)c1C(=O)Oc1cccc3c1Cc1ccccc1-3)-c1ccccc1C2
• InChI: InChI=1S/C71H46O13S2/c72-68(81-61-33-15-31-46-43-20-4-1-17-40(43)35-56(46)61)64-63-45-22-6-3-19-42(45)37-58(63)66(85(76)83-70(74)79-38-59-52-27-11-7-23-48(52)49-24-8-12-28-53(49)59)65(69(73)82-62-34-16-32-47-44-21-5-2-18-41(44)36-57(47)62)67(64)86(77,78)84-71(75)80-39-60-54-29-13-9-25-50(54)51-26-10-14-30-55(51)60/h1-34,59-60H,35-39H2
• InChIKey: IWZREZJKYPNKDT-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 174.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.27
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate?

The IUPAC name of bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate (CID 141015314) is bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate.

What is the SMILES notation for bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate?

The canonical SMILES for bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate is O=C(OCC1c2ccccc2-c2ccccc21)OS(=O)c1c2c(c(C(=O)Oc3cccc4c3Cc3ccccc3-4)c(S(=O)(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)c1C(=O)Oc1cccc3c1Cc1ccccc1-3)-c1ccccc1C2.

What is the InChIKey of bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate?

The InChIKey is IWZREZJKYPNKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46O13S2/c72-68(81-61-33-15-31-46-43-20-4-1-17-40(43)35-56(46)61)64-63-45-22-6-3-19-42(45)37-58(63)66(85(76)83-70(74)79-38-59-52-27-11-7-23-48(52)49-24-8-12-28-53(49)59)65(69(73)82-62-34-16-32-47-44-21-5-2-18-41(44)36-57(47)62)67(64)86(77,78)84-71(75)80-39-60-54-29-13-9-25-50(54)51-26-10-14-30-55(51)60/h1-34,59-60H,35-39H2.

What are the key properties of bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate?

bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate has a molecular weight of 1171.27 g/mol, XLogP of 14.48, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate is sourced from PubChem (CID 141015314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).