3-(2,3-difluoro-4-methylsulfonylphenyl)butanal

C11H12F2O3S — CID 117409970

IUPAC3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1ccc(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C11H12F2O3S/c1-7(5-6-14)8-3-4-9(17(2,15)16)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeyNPZJYVBJJMJTGC-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.06
Rot. Bonds4

About 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal

3-(2,3-difluoro-4-methylsulfonylphenyl)butanal (PubChem CID 117409970) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
PubChem CID117409970
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1ccc(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C11H12F2O3S/c1-7(5-6-14)8-3-4-9(17(2,15)16)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeyNPZJYVBJJMJTGC-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.06
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

3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
2-fluoro-6-(1-hydroxypropan-2-yl)-3-methylsulfonylphenol
CID 117373177
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
2-(2,3-difluoro-4-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117419189
2-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)propan-1-amine
CID 117407315
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
2-fluoro-6-[1-hydroxy-2-(methylamino)ethyl]-3-methylsulfonylphenol
CID 117412232
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal?
The IUPAC name of 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal (CID 117409970) is 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal.
What is the SMILES notation for 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal?
The canonical SMILES for 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal is CC(CC=O)c1ccc(S(C)(=O)=O)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal?
The InChIKey is NPZJYVBJJMJTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-7(5-6-14)8-3-4-9(17(2,15)16)11(13)10(8)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal?
3-(2,3-difluoro-4-methylsulfonylphenyl)butanal has a molecular weight of 262.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylsulfonylphenyl)butanal is sourced from PubChem (CID 117409970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).