1,3-difluoro-2-methylsulfonyl-5-phenylbenzene

C13H10F2O2S — CID 123960607

IUPAC1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
SMILESCS(=O)(=O)c1c(F)cc(-c2ccccc2)cc1F
InChIInChI=1S/C13H10F2O2S/c1-18(16,17)13-11(14)7-10(8-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyXIUATJGRZSSZMM-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.04
Rot. Bonds2

About 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene

1,3-difluoro-2-methylsulfonyl-5-phenylbenzene (PubChem CID 123960607) has the molecular formula C13H10F2O2S and a molecular weight of 268.28 g/mol. Its IUPAC name is 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
PubChem CID123960607
Molecular FormulaC13H10F2O2S
Molecular Weight268.28 g/mol
Exact Mass268.04
IUPAC Name1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
SMILESCS(=O)(=O)c1c(F)cc(-c2ccccc2)cc1F
InChIInChI=1S/C13H10F2O2S/c1-18(16,17)13-11(14)7-10(8-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyXIUATJGRZSSZMM-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-4-pyridin-3-ylpyridine
CID 22745739
3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
CID 22745487
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene
CID 22745850
5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
1,3-difluoro-2-methoxy-5-phenylbenzene
CID 164892027
3,5-difluoro-4-methylsulfonylbenzaldehyde
CID 11499527
2-fluoro-4-phenylbenzenesulfonyl chloride
CID 46314814
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-[4-(3,5-difluoro-4-methylsulfonylphenyl)thiophen-3-yl]-2-methylpyridine
CID 22747212
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
2-ethynyl-1-fluoro-3-methyl-5-phenylbenzene
CID 134377831
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene?
The IUPAC name of 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene (CID 123960607) is 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene.
What is the SMILES notation for 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene?
The canonical SMILES for 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene is CS(=O)(=O)c1c(F)cc(-c2ccccc2)cc1F.
What is the InChIKey of 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene?
The InChIKey is XIUATJGRZSSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O2S/c1-18(16,17)13-11(14)7-10(8-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene?
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene has a molecular weight of 268.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methylsulfonyl-5-phenylbenzene is sourced from PubChem (CID 123960607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).