[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C28H20F2O8S2 — CID 10415937

IUPAC[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(OS(C)(=O)=O)cc2C(=O)c2ccc(F)cc2)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H20F2O8S2/c1-39(33,34)37-21-11-13-23(25(15-21)27(31)17-3-7-19(29)8-4-17)24-14-12-22(38-40(2,35)36)16-26(24)28(32)18-5-9-20(30)10-6-18/h3-16H,1-2H3
InChIKeyBBONOVOENKRASI-UHFFFAOYSA-N
MW586.59 g/mol
LogP4.77
Rot. Bonds9

About [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 10415937) has the molecular formula C28H20F2O8S2 and a molecular weight of 586.59 g/mol. Its IUPAC name is [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID10415937
Molecular FormulaC28H20F2O8S2
Molecular Weight586.59 g/mol
Exact Mass586.06
IUPAC Name[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(OS(C)(=O)=O)cc2C(=O)c2ccc(F)cc2)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H20F2O8S2/c1-39(33,34)37-21-11-13-23(25(15-21)27(31)17-3-7-19(29)8-4-17)24-14-12-22(38-40(2,35)36)16-26(24)28(32)18-5-9-20(30)10-6-18/h3-16H,1-2H3
InChIKeyBBONOVOENKRASI-UHFFFAOYSA-N
XLogP4.77
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
(3,4-difluorophenyl) methanesulfonate
CID 42634857
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(4-methoxybenzoyl)phenyl]phenyl]-(4-methoxyphenyl)methanone
CID 154631055
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
(3-carbamoyl-4-chlorophenyl) methanesulfonate
CID 57422903
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
5-(4-fluorobenzoyl)benzene-1,3-disulfonyl fluoride
CID 87194991
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
(2,5-difluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 63661997
(2,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005353

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 10415937) is [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccc(OS(C)(=O)=O)cc2C(=O)c2ccc(F)cc2)c(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is BBONOVOENKRASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2O8S2/c1-39(33,34)37-21-11-13-23(25(15-21)27(31)17-3-7-19(29)8-4-17)24-14-12-22(38-40(2,35)36)16-26(24)28(32)18-5-9-20(30)10-6-18/h3-16H,1-2H3.
What are the key properties of [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 586.59 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 10415937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).