3-fluoro-4-methylsulfonylbenzaldehyde

C8H7FO3S — CID 21251732

IUPAC3-fluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)cc1F
InChIInChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKeyATFKDQOGYYWXIY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.04
Rot. Bonds2

About 3-fluoro-4-methylsulfonylbenzaldehyde

3-fluoro-4-methylsulfonylbenzaldehyde (PubChem CID 21251732) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-methylsulfonylbenzaldehyde
PubChem CID21251732
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name3-fluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)cc1F
InChIInChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKeyATFKDQOGYYWXIY-UHFFFAOYSA-N
XLogP1.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415
3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
CID 117275448
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
3,5-difluoro-4-methylsulfonylbenzaldehyde
CID 11499527
2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
CID 57466812
3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
CID 165459599
2-fluoro-5-formylbenzenesulfonamide
CID 112756760
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
2-fluoro-5-formyl-N,N-dimethylbenzenesulfonamide
CID 11831261
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
1-(3-fluoro-4-methylsulfonylphenyl)cyclopropan-1-amine
CID 84792733

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfonylbenzaldehyde?
The IUPAC name of 3-fluoro-4-methylsulfonylbenzaldehyde (CID 21251732) is 3-fluoro-4-methylsulfonylbenzaldehyde.
What is the SMILES notation for 3-fluoro-4-methylsulfonylbenzaldehyde?
The canonical SMILES for 3-fluoro-4-methylsulfonylbenzaldehyde is CS(=O)(=O)c1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfonylbenzaldehyde?
The InChIKey is ATFKDQOGYYWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3.
What are the key properties of 3-fluoro-4-methylsulfonylbenzaldehyde?
3-fluoro-4-methylsulfonylbenzaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 21251732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).