[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate

C37H22F4O6S2 — CID 22572210

IUPAC[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(F)cc(C2(c3cc(F)c(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1
InChIInChI=1S/C37H22F4O6S2/c38-31-19-23(20-32(39)35(31)46-48(42,43)25-11-3-1-4-12-25)37(29-17-9-7-15-27(29)28-16-8-10-18-30(28)37)24-21-33(40)36(34(41)22-24)47-49(44,45)26-13-5-2-6-14-26/h1-22H
InChIKeyOYOVZYMPGOWTRH-UHFFFAOYSA-N
MW702.70 g/mol
LogP8.14
Rot. Bonds8

About [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate

[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate (PubChem CID 22572210) has the molecular formula C37H22F4O6S2 and a molecular weight of 702.70 g/mol. Its IUPAC name is [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate
PubChem CID22572210
Molecular FormulaC37H22F4O6S2
Molecular Weight702.70 g/mol
Exact Mass702.08
IUPAC Name[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(F)cc(C2(c3cc(F)c(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1
InChIInChI=1S/C37H22F4O6S2/c38-31-19-23(20-32(39)35(31)46-48(42,43)25-11-3-1-4-12-25)37(29-17-9-7-15-27(29)28-16-8-10-18-30(28)37)24-21-33(40)36(34(41)22-24)47-49(44,45)26-13-5-2-6-14-26/h1-22H
InChIKeyOYOVZYMPGOWTRH-UHFFFAOYSA-N
XLogP8.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 58.14
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)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate?
The IUPAC name of [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate (CID 22572210) is [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate.
What is the SMILES notation for [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate?
The canonical SMILES for [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate is O=S(=O)(Oc1c(F)cc(C2(c3cc(F)c(OS(=O)(=O)c4ccccc4)c(F)c3)c3ccccc3-c3ccccc32)cc1F)c1ccccc1.
What is the InChIKey of [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate?
The InChIKey is OYOVZYMPGOWTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F4O6S2/c38-31-19-23(20-32(39)35(31)46-48(42,43)25-11-3-1-4-12-25)37(29-17-9-7-15-27(29)28-16-8-10-18-30(28)37)24-21-33(40)36(34(41)22-24)47-49(44,45)26-13-5-2-6-14-26/h1-22H.
What are the key properties of [4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate?
[4-[9-[4-(benzenesulfonyloxy)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate has a molecular weight of 702.70 g/mol, XLogP of 8.14, 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)-3,5-difluorophenyl]fluoren-9-yl]-2,6-difluorophenyl] benzenesulfonate is sourced from PubChem (CID 22572210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).