3-(benzenesulfonyl)-2-fluorobenzaldehyde

C13H9FO3S — CID 87604075

IUPAC3-(benzenesulfonyl)-2-fluorobenzaldehyde
SMILESO=Cc1cccc(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C13H9FO3S/c14-13-10(9-15)5-4-8-12(13)18(16,17)11-6-2-1-3-7-11/h1-9H
InChIKeyHNDLOBKCQQZMNL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.47
Rot. Bonds3

About 3-(benzenesulfonyl)-2-fluorobenzaldehyde

3-(benzenesulfonyl)-2-fluorobenzaldehyde (PubChem CID 87604075) has the molecular formula C13H9FO3S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-fluorobenzaldehyde
PubChem CID87604075
Molecular FormulaC13H9FO3S
Molecular Weight264.28 g/mol
Exact Mass264.03
IUPAC Name3-(benzenesulfonyl)-2-fluorobenzaldehyde
SMILESO=Cc1cccc(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C13H9FO3S/c14-13-10(9-15)5-4-8-12(13)18(16,17)11-6-2-1-3-7-11/h1-9H
InChIKeyHNDLOBKCQQZMNL-UHFFFAOYSA-N
XLogP2.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.47
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

2-(benzenesulfonyl)benzaldehyde
CID 640916
1-(benzenesulfonyl)-3-chloro-2-fluorobenzene
CID 118451545
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
1-(benzenesulfonyl)-2-[2-(benzenesulfonyl)phenyl]benzene
CID 19980732
2-fluoro-3-hydroxybenzaldehyde
CID 587789
2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
CID 174933415
(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal
CID 90215856
3-amino-2-fluorobenzaldehyde
CID 55282197
3-[3-(benzenesulfonyl)-2-fluorophenyl]pyrrolidine
CID 66876690
2-(benzenesulfonyl)-6-chloroaniline
CID 22766719
2-(fluoromethylsulfonyl)benzaldehyde
CID 84721409

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-fluorobenzaldehyde?
The IUPAC name of 3-(benzenesulfonyl)-2-fluorobenzaldehyde (CID 87604075) is 3-(benzenesulfonyl)-2-fluorobenzaldehyde.
What is the SMILES notation for 3-(benzenesulfonyl)-2-fluorobenzaldehyde?
The canonical SMILES for 3-(benzenesulfonyl)-2-fluorobenzaldehyde is O=Cc1cccc(S(=O)(=O)c2ccccc2)c1F.
What is the InChIKey of 3-(benzenesulfonyl)-2-fluorobenzaldehyde?
The InChIKey is HNDLOBKCQQZMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO3S/c14-13-10(9-15)5-4-8-12(13)18(16,17)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 3-(benzenesulfonyl)-2-fluorobenzaldehyde?
3-(benzenesulfonyl)-2-fluorobenzaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-fluorobenzaldehyde is sourced from PubChem (CID 87604075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).