[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate

C39H28F2O6S2 — CID 87583425

IUPAC[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(F)c3)c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C39H28F2O6S2/c1-25-11-3-9-17-37(25)48(42,43)46-35-21-19-27(23-33(35)40)39(31-15-7-5-13-29(31)30-14-6-8-16-32(30)39)28-20-22-36(34(41)24-28)47-49(44,45)38-18-10-4-12-26(38)2/h3-24H,1-2H3
InChIKeyOVVPSJVVUMOZQT-UHFFFAOYSA-N
MW694.78 g/mol
LogP8.48
Rot. Bonds8

About [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate

[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate (PubChem CID 87583425) has the molecular formula C39H28F2O6S2 and a molecular weight of 694.78 g/mol. Its IUPAC name is [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
PubChem CID87583425
Molecular FormulaC39H28F2O6S2
Molecular Weight694.78 g/mol
Exact Mass694.13
IUPAC Name[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(F)c3)c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C39H28F2O6S2/c1-25-11-3-9-17-37(25)48(42,43)46-35-21-19-27(23-33(35)40)39(31-15-7-5-13-29(31)30-14-6-8-16-32(30)39)28-20-22-36(34(41)24-28)47-49(44,45)38-18-10-4-12-26(38)2/h3-24H,1-2H3
InChIKeyOVVPSJVVUMOZQT-UHFFFAOYSA-N
XLogP8.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 58.48
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 [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate (CID 87583425) is [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(F)c3)c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The InChIKey is OVVPSJVVUMOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F2O6S2/c1-25-11-3-9-17-37(25)48(42,43)46-35-21-19-27(23-33(35)40)39(31-15-7-5-13-29(31)30-14-6-8-16-32(30)39)28-20-22-36(34(41)24-28)47-49(44,45)38-18-10-4-12-26(38)2/h3-24H,1-2H3.
What are the key properties of [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
[2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate has a molecular weight of 694.78 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 87583425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).