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

C29H26F2O6S2 — CID 57153448

IUPAC[2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCCc3ccc(OS(=O)(=O)c4ccc(C)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C29H26F2O6S2/c1-20-6-12-24(13-7-20)38(32,33)36-28-16-10-22(18-26(28)30)4-3-5-23-11-17-29(27(31)19-23)37-39(34,35)25-14-8-21(2)9-15-25/h6-19H,3-5H2,1-2H3
InChIKeyJAFKPAOAPIHCQQ-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.29
Rot. Bonds10

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

[2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 57153448) has the molecular formula C29H26F2O6S2 and a molecular weight of 572.65 g/mol. Its IUPAC name is [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
PubChem CID57153448
Molecular FormulaC29H26F2O6S2
Molecular Weight572.65 g/mol
Exact Mass572.11
IUPAC Name[2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCCc3ccc(OS(=O)(=O)c4ccc(C)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C29H26F2O6S2/c1-20-6-12-24(13-7-20)38(32,33)36-28-16-10-22(18-26(28)30)4-3-5-23-11-17-29(27(31)19-23)37-39(34,35)25-14-8-21(2)9-15-25/h6-19H,3-5H2,1-2H3
InChIKeyJAFKPAOAPIHCQQ-UHFFFAOYSA-N
XLogP6.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate (CID 57153448) is [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CCCc3ccc(OS(=O)(=O)c4ccc(C)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JAFKPAOAPIHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2O6S2/c1-20-6-12-24(13-7-20)38(32,33)36-28-16-10-22(18-26(28)30)4-3-5-23-11-17-29(27(31)19-23)37-39(34,35)25-14-8-21(2)9-15-25/h6-19H,3-5H2,1-2H3.
What are the key properties of [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
[2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 572.65 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[3-fluoro-4-(4-methylphenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57153448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).