1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)

C44H49F2NO14S5 — CID 159158244

IUPAC1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)
SMILESCC(=O)c1cc(S(C)(=O)=O)ccc1F.CC(=O)c1ccc(F)c(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/2C9H9FO3S.2C9H10O3S.C8H11NO2S/c1-6(11)8-5-7(14(2,12)13)3-4-9(8)10;1-6(11)7-3-4-8(10)9(5-7)14(2,12)13;2*1-7(10)8-4-3-5-9(6-8)13(2,11)12;1-9-7-4-3-5-8(6-7)12(2,10)11/h2*3-5H,1-2H3;2*3-6H,1-2H3;3-6,9H,1-2H3
InChIKeyKKDXGFIKWQXRMQ-UHFFFAOYSA-N
MW1014.20 g/mol
LogP6.58
Rot. Bonds10

About 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)

1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone) (PubChem CID 159158244) has the molecular formula C44H49F2NO14S5 and a molecular weight of 1014.20 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone).

Molecular Properties

Compound Name1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)
PubChem CID159158244
Molecular FormulaC44H49F2NO14S5
Molecular Weight1014.20 g/mol
Exact Mass1013.17
IUPAC Name1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)
SMILESCC(=O)c1cc(S(C)(=O)=O)ccc1F.CC(=O)c1ccc(F)c(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/2C9H9FO3S.2C9H10O3S.C8H11NO2S/c1-6(11)8-5-7(14(2,12)13)3-4-9(8)10;1-6(11)7-3-4-8(10)9(5-7)14(2,12)13;2*1-7(10)8-4-3-5-9(6-8)13(2,11)12;1-9-7-4-3-5-8(6-7)12(2,10)11/h2*3-5H,1-2H3;2*3-6H,1-2H3;3-6,9H,1-2H3
InChIKeyKKDXGFIKWQXRMQ-UHFFFAOYSA-N
XLogP6.58
TPSA251.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.20
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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Related Compounds

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3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide
CID 4122415
(4-fluorophenyl)-N-[3-({3-[(4-fluorophenyl)carbonylamino]phenyl}sulfonyl)pheny l]carboxamide
CID 20787049
3-[(2-fluorophenyl)-methylsulfamoyl]-N-(3-methylsulfanylphenyl)benzamide
CID 100371871
3-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-methylsulfanylphenyl)benzamide
CID 100374209
ethylsulfonylbenzene;2-methyl-N-phenylpropanamide;2-methylsulfinylpropane;1-phenylpropan-1-one;propylbenzene
CID 161764259

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)?
The IUPAC name of 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone) (CID 159158244) is 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone).
What is the SMILES notation for 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)?
The canonical SMILES for 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone) is CC(=O)c1cc(S(C)(=O)=O)ccc1F.CC(=O)c1ccc(F)c(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CC(=O)c1cccc(S(C)(=O)=O)c1.CNc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)?
The InChIKey is KKDXGFIKWQXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9FO3S.2C9H10O3S.C8H11NO2S/c1-6(11)8-5-7(14(2,12)13)3-4-9(8)10;1-6(11)7-3-4-8(10)9(5-7)14(2,12)13;2*1-7(10)8-4-3-5-9(6-8)13(2,11)12;1-9-7-4-3-5-8(6-7)12(2,10)11/h2*3-5H,1-2H3;2*3-6H,1-2H3;3-6,9H,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone)?
1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone) has a molecular weight of 1014.20 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylsulfonylphenyl)ethanone;1-(4-fluoro-3-methylsulfonylphenyl)ethanone;N-methyl-3-methylsulfonylaniline;bis(1-(3-methylsulfonylphenyl)ethanone) is sourced from PubChem (CID 159158244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).