2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile

C9H8FNO2S — CID 84782700

IUPAC2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(CC#N)cc1F
InChIInChI=1S/C9H8FNO2S/c1-14(12,13)9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKeySWSISNAPNVGHKB-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.30
Rot. Bonds2

About 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile

2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile (PubChem CID 84782700) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
PubChem CID84782700
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(CC#N)cc1F
InChIInChI=1S/C9H8FNO2S/c1-14(12,13)9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKeySWSISNAPNVGHKB-UHFFFAOYSA-N
XLogP1.30
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
CID 91179727
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
CID 86711602
(3-fluoro-4-methylsulfonylphenyl)methyl acetate
CID 151545058
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415
2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769
2-(3-fluoro-4-isocyanatophenyl)acetonitrile
CID 169354090

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile (CID 84782700) is 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile is CS(=O)(=O)c1ccc(CC#N)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile?
The InChIKey is SWSISNAPNVGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c1-14(12,13)9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile?
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile has a molecular weight of 213.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 84782700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).