1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene

C9H10F2O2S — CID 131983850

IUPAC1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
SMILESCc1cc(CS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C9H10F2O2S/c1-6-3-7(5-14(2,12)13)9(11)4-8(6)10/h3-4H,5H2,1-2H3
InChIKeyXZHRGPAKCBQAPW-UHFFFAOYSA-N
MW220.24 g/mol
LogP1.82
Rot. Bonds2

About 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene

1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene (PubChem CID 131983850) has the molecular formula C9H10F2O2S and a molecular weight of 220.24 g/mol. Its IUPAC name is 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
PubChem CID131983850
Molecular FormulaC9H10F2O2S
Molecular Weight220.24 g/mol
Exact Mass220.04
IUPAC Name1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
SMILESCc1cc(CS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C9H10F2O2S/c1-6-3-7(5-14(2,12)13)9(11)4-8(6)10/h3-4H,5H2,1-2H3
InChIKeyXZHRGPAKCBQAPW-UHFFFAOYSA-N
XLogP1.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-difluoro-3-(methylsulfonylmethyl)benzene
CID 2761430
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 79731711
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 79725175
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820220
ethyl (2,4,5-trifluorophenyl)methanesulfonate
CID 175490095
1-fluoro-2-(fluoromethyl)-4,5-dimethylbenzene
CID 118836013
(2-ethyl-5-fluoro-4-methylphenyl)-difluoroborane
CID 161032343
1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene
CID 166874468
2-[(2,4-difluoro-5-methylphenyl)methyl]oxirane
CID 131145982
1,4-difluoro-2-methyl-5-(2-methylpropyl)benzene
CID 134572668

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene (CID 131983850) is 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene is Cc1cc(CS(C)(=O)=O)c(F)cc1F.
What is the InChIKey of 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene?
The InChIKey is XZHRGPAKCBQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2S/c1-6-3-7(5-14(2,12)13)9(11)4-8(6)10/h3-4H,5H2,1-2H3.
What are the key properties of 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene?
1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene has a molecular weight of 220.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 131983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).