1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene

C10H11F2NO3S — CID 91036192

IUPAC1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene
SMILESCc1ccc(C(N=O)C(F)(F)S(C)(=O)=O)cc1
InChIInChI=1S/C10H11F2NO3S/c1-7-3-5-8(6-4-7)9(13-14)10(11,12)17(2,15)16/h3-6,9H,1-2H3
InChIKeyRFBDYOFYECYBQU-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.44
Rot. Bonds4

About 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene

1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene (PubChem CID 91036192) has the molecular formula C10H11F2NO3S and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene
PubChem CID91036192
Molecular FormulaC10H11F2NO3S
Molecular Weight263.26 g/mol
Exact Mass263.04
IUPAC Name1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene
SMILESCc1ccc(C(N=O)C(F)(F)S(C)(=O)=O)cc1
InChIInChI=1S/C10H11F2NO3S/c1-7-3-5-8(6-4-7)9(13-14)10(11,12)17(2,15)16/h3-6,9H,1-2H3
InChIKeyRFBDYOFYECYBQU-UHFFFAOYSA-N
XLogP2.44
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(1-nitrosopropyl)benzene
CID 90998450
2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
CID 102550305
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887
(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
CID 89021238
1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
CID 162536104
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
cobalt;bis(1,4-xylene)
CID 67859603
1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
CID 104521294
1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
CID 131994698

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene (CID 91036192) is 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene is Cc1ccc(C(N=O)C(F)(F)S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene?
The InChIKey is RFBDYOFYECYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3S/c1-7-3-5-8(6-4-7)9(13-14)10(11,12)17(2,15)16/h3-6,9H,1-2H3.
What are the key properties of 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene?
1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene has a molecular weight of 263.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene is sourced from PubChem (CID 91036192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).