1-(difluoromethyl)-3-methylsulfonylbenzene

C8H8F2O2S — CID 154791321

IUPAC1-(difluoromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,8H,1H3
InChIKeyLWBPVGXABVWADY-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.03
Rot. Bonds2

About 1-(difluoromethyl)-3-methylsulfonylbenzene

1-(difluoromethyl)-3-methylsulfonylbenzene (PubChem CID 154791321) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methylsulfonylbenzene
PubChem CID154791321
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name1-(difluoromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,8H,1H3
InChIKeyLWBPVGXABVWADY-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-methylsulfonylbenzene?
The IUPAC name of 1-(difluoromethyl)-3-methylsulfonylbenzene (CID 154791321) is 1-(difluoromethyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(difluoromethyl)-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-3-methylsulfonylbenzene?
The InChIKey is LWBPVGXABVWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,8H,1H3.
What are the key properties of 1-(difluoromethyl)-3-methylsulfonylbenzene?
1-(difluoromethyl)-3-methylsulfonylbenzene has a molecular weight of 206.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 154791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).