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

C39H28F2O6S2 — CID 57251252

IUPAC[2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5ccc(C)cc5)c(F)c4)c4ccccc4-c4ccccc43)cc2F)cc1
InChIInChI=1S/C39H28F2O6S2/c1-25-11-17-29(18-12-25)48(42,43)46-37-21-15-27(23-35(37)40)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-16-22-38(36(41)24-28)47-49(44,45)30-19-13-26(2)14-20-30/h3-24H,1-2H3
InChIKeyMJDROHOJDSQGDT-UHFFFAOYSA-N
MW694.78 g/mol
LogP8.48
Rot. Bonds8

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

[2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 57251252) 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-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID57251252
Molecular FormulaC39H28F2O6S2
Molecular Weight694.78 g/mol
Exact Mass694.13
IUPAC Name[2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5ccc(C)cc5)c(F)c4)c4ccccc4-c4ccccc43)cc2F)cc1
InChIInChI=1S/C39H28F2O6S2/c1-25-11-17-29(18-12-25)48(42,43)46-37-21-15-27(23-35(37)40)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-16-22-38(36(41)24-28)47-49(44,45)30-19-13-26(2)14-20-30/h3-24H,1-2H3
InChIKeyMJDROHOJDSQGDT-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-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate (CID 57251252) is [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5ccc(C)cc5)c(F)c4)c4ccccc4-c4ccccc43)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is MJDROHOJDSQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F2O6S2/c1-25-11-17-29(18-12-25)48(42,43)46-37-21-15-27(23-35(37)40)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)28-16-22-38(36(41)24-28)47-49(44,45)30-19-13-26(2)14-20-30/h3-24H,1-2H3.
What are the key properties of [2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
[2-fluoro-4-[9-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-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-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57251252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).