5-ethylsulfonyl-2-fluorobenzonitrile

C9H8FNO2S — CID 68565068

IUPAC5-ethylsulfonyl-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C9H8FNO2S/c1-2-14(12,13)8-3-4-9(10)7(5-8)6-11/h3-5H,2H2,1H3
InChIKeyRKCWPBXVDBWYAG-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.49
Rot. Bonds2

About 5-ethylsulfonyl-2-fluorobenzonitrile

5-ethylsulfonyl-2-fluorobenzonitrile (PubChem CID 68565068) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-2-fluorobenzonitrile
PubChem CID68565068
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name5-ethylsulfonyl-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C9H8FNO2S/c1-2-14(12,13)8-3-4-9(10)7(5-8)6-11/h3-5H,2H2,1H3
InChIKeyRKCWPBXVDBWYAG-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 5353431
CID 5353431
CID 79776
CID 79776
CID 519981
CID 519981
CID 2301
CID 2301
CID 6604905
CID 6604905
CID 9548464
CID 9548464
CID 1669174
CID 1669174
CID 2760950
CID 2760950
CID 2777824
CID 2777824
CID 277549
CID 277549
CID 486357
CID 486357
CID 4739600
CID 4739600

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-ethylsulfonyl-2-fluorobenzonitrile (CID 68565068) is 5-ethylsulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-ethylsulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-ethylsulfonyl-2-fluorobenzonitrile is CCS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-ethylsulfonyl-2-fluorobenzonitrile?
The InChIKey is RKCWPBXVDBWYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c1-2-14(12,13)8-3-4-9(10)7(5-8)6-11/h3-5H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-fluorobenzonitrile?
5-ethylsulfonyl-2-fluorobenzonitrile has a molecular weight of 213.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 68565068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).