1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

C30H25FO5S — CID 58203131

IUPAC1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H25FO5S/c1-20-4-18-27(19-5-20)37(34,35)30(2,3)29(33)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(32)21-6-12-24(31)13-7-21/h4-19H,1-3H3
InChIKeyXBGXBSOTGGGMGV-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.59
Rot. Bonds8

About 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 58203131) has the molecular formula C30H25FO5S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID58203131
Molecular FormulaC30H25FO5S
Molecular Weight516.59 g/mol
Exact Mass516.14
IUPAC Name1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H25FO5S/c1-20-4-18-27(19-5-20)37(34,35)30(2,3)29(33)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(32)21-6-12-24(31)13-7-21/h4-19H,1-3H3
InChIKeyXBGXBSOTGGGMGV-UHFFFAOYSA-N
XLogP6.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (CID 58203131) is 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is XBGXBSOTGGGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO5S/c1-20-4-18-27(19-5-20)37(34,35)30(2,3)29(33)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(32)21-6-12-24(31)13-7-21/h4-19H,1-3H3.
What are the key properties of 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 516.59 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 58203131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).