2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde

C13H10FNO3S — CID 90105440

IUPAC2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cccnc1C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10FNO3S/c14-13(12-10(9-16)5-4-8-15-12)19(17,18)11-6-2-1-3-7-11/h1-9,13H
InChIKeyWSZXUANGMUNBMR-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.34
Rot. Bonds4

About 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde

2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde (PubChem CID 90105440) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde
PubChem CID90105440
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cccnc1C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10FNO3S/c14-13(12-10(9-16)5-4-8-15-12)19(17,18)11-6-2-1-3-7-11/h1-9,13H
InChIKeyWSZXUANGMUNBMR-UHFFFAOYSA-N
XLogP2.34
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde (CID 90105440) is 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde is O=Cc1cccnc1C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde?
The InChIKey is WSZXUANGMUNBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-13(12-10(9-16)5-4-8-15-12)19(17,18)11-6-2-1-3-7-11/h1-9,13H.
What are the key properties of 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde?
2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde has a molecular weight of 279.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 90105440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).