2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde

C10H11FO4S — CID 87259348

IUPAC2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde
SMILESCOc1ccc(C(C=O)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H11FO4S/c1-15-7-3-4-8(9(11)5-7)10(6-12)16(2,13)14/h3-6,10H,1-2H3
InChIKeyAVGRNAPLKIGVSW-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.12
Rot. Bonds4

About 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde

2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde (PubChem CID 87259348) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde.

Molecular Properties

Compound Name2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde
PubChem CID87259348
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde
SMILESCOc1ccc(C(C=O)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H11FO4S/c1-15-7-3-4-8(9(11)5-7)10(6-12)16(2,13)14/h3-6,10H,1-2H3
InChIKeyAVGRNAPLKIGVSW-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetaldehyde
CID 103395038
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
1-(2-fluoro-4-methoxyphenyl)-N-methylprop-2-en-1-amine
CID 81305455
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
(1R)-2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 130665860
1-(2-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 81304813
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(2,5-difluoro-4-methylphenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 102882947

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde?
The IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde (CID 87259348) is 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde.
What is the SMILES notation for 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde?
The canonical SMILES for 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde is COc1ccc(C(C=O)S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde?
The InChIKey is AVGRNAPLKIGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-15-7-3-4-8(9(11)5-7)10(6-12)16(2,13)14/h3-6,10H,1-2H3.
What are the key properties of 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde?
2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde has a molecular weight of 246.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methoxyphenyl)-2-methylsulfonylacetaldehyde is sourced from PubChem (CID 87259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).