[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate

C37H24F2O6S2 — CID 22572297

IUPAC[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1
InChIInChI=1S/C37H24F2O6S2/c38-33-23-25(19-21-35(33)44-46(40,41)27-11-3-1-4-12-27)37(31-17-9-7-15-29(31)30-16-8-10-18-32(30)37)26-20-22-36(34(39)24-26)45-47(42,43)28-13-5-2-6-14-28/h1-24H
InChIKeyJWLBKRUFCXQHBA-UHFFFAOYSA-N
MW666.72 g/mol
LogP7.86
Rot. Bonds8

About [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate

[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate (PubChem CID 22572297) has the molecular formula C37H24F2O6S2 and a molecular weight of 666.72 g/mol. Its IUPAC name is [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate
PubChem CID22572297
Molecular FormulaC37H24F2O6S2
Molecular Weight666.72 g/mol
Exact Mass666.10
IUPAC Name[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1
InChIInChI=1S/C37H24F2O6S2/c38-33-23-25(19-21-35(33)44-46(40,41)27-11-3-1-4-12-27)37(31-17-9-7-15-29(31)30-16-8-10-18-32(30)37)26-20-22-36(34(39)24-26)45-47(42,43)28-13-5-2-6-14-28/h1-24H
InChIKeyJWLBKRUFCXQHBA-UHFFFAOYSA-N
XLogP7.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate?
The IUPAC name of [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate (CID 22572297) is [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate.
What is the SMILES notation for [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate?
The canonical SMILES for [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate is O=S(=O)(Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1.
What is the InChIKey of [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate?
The InChIKey is JWLBKRUFCXQHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F2O6S2/c38-33-23-25(19-21-35(33)44-46(40,41)27-11-3-1-4-12-27)37(31-17-9-7-15-29(31)30-16-8-10-18-32(30)37)26-20-22-36(34(39)24-26)45-47(42,43)28-13-5-2-6-14-28/h1-24H.
What are the key properties of [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate?
[4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate has a molecular weight of 666.72 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(benzenesulfonyloxy)-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl] benzenesulfonate is sourced from PubChem (CID 22572297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).