[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate

C29H26F2O6S2 — CID 87583768

IUPAC[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate
SMILESCCC(c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1)c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1
InChIInChI=1S/C29H26F2O6S2/c1-4-23(21-13-15-26(24(30)17-21)36-38(32,33)28-11-7-5-9-19(28)2)22-14-16-27(25(31)18-22)37-39(34,35)29-12-8-6-10-20(29)3/h5-18,23H,4H2,1-3H3
InChIKeyZOKDQLPRNLWGEN-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.66
Rot. Bonds9

About [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate

[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate (PubChem CID 87583768) has the molecular formula C29H26F2O6S2 and a molecular weight of 572.65 g/mol. Its IUPAC name is [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate
PubChem CID87583768
Molecular FormulaC29H26F2O6S2
Molecular Weight572.65 g/mol
Exact Mass572.11
IUPAC Name[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate
SMILESCCC(c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1)c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1
InChIInChI=1S/C29H26F2O6S2/c1-4-23(21-13-15-26(24(30)17-21)36-38(32,33)28-11-7-5-9-19(28)2)22-14-16-27(25(31)18-22)37-39(34,35)29-12-8-6-10-20(29)3/h5-18,23H,4H2,1-3H3
InChIKeyZOKDQLPRNLWGEN-UHFFFAOYSA-N
XLogP6.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.66
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-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate (CID 87583768) is [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate is CCC(c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1)c1ccc(OS(=O)(=O)c2ccccc2C)c(F)c1.
What is the InChIKey of [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate?
The InChIKey is ZOKDQLPRNLWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2O6S2/c1-4-23(21-13-15-26(24(30)17-21)36-38(32,33)28-11-7-5-9-19(28)2)22-14-16-27(25(31)18-22)37-39(34,35)29-12-8-6-10-20(29)3/h5-18,23H,4H2,1-3H3.
What are the key properties of [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate?
[2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate has a molecular weight of 572.65 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[1-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 87583768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).