[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid

C22H15ClFNO4S — CID 174363983

IUPAC[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccc(Cl)nc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccc(F)cc21
InChIInChI=1S/C22H15ClFNO4S/c23-20-8-5-15(10-25-20)21-18(11-26)17-9-16(24)6-7-19(17)29-22(21)14-3-1-13(2-4-14)12-30(27)28/h1-11,18H,12H2,(H,27,28)
InChIKeyWJPGENPMBSJFTJ-UHFFFAOYSA-N
MW443.88 g/mol
LogP4.84
Rot. Bonds5

About [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid

[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (PubChem CID 174363983) has the molecular formula C22H15ClFNO4S and a molecular weight of 443.88 g/mol. Its IUPAC name is [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
PubChem CID174363983
Molecular FormulaC22H15ClFNO4S
Molecular Weight443.88 g/mol
Exact Mass443.04
IUPAC Name[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccc(Cl)nc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccc(F)cc21
InChIInChI=1S/C22H15ClFNO4S/c23-20-8-5-15(10-25-20)21-18(11-26)17-9-16(24)6-7-19(17)29-22(21)14-3-1-13(2-4-14)12-30(27)28/h1-11,18H,12H2,(H,27,28)
InChIKeyWJPGENPMBSJFTJ-UHFFFAOYSA-N
XLogP4.84
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid
CID 174374750
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375020
[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375895
[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
CID 174376673
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
N-[(6-chloro-3-pyridinyl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 28802343
[4-(5-hydroxy-2-pyridinyl)phenyl]methanesulfinic acid
CID 174604479
6-chloro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide
CID 92757195
[6-[5-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid
CID 174680307

Frequently Asked Questions

What is the IUPAC name of [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (CID 174363983) is [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is O=CC1C(c2ccc(Cl)nc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccc(F)cc21.
What is the InChIKey of [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The InChIKey is WJPGENPMBSJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO4S/c23-20-8-5-15(10-25-20)21-18(11-26)17-9-16(24)6-7-19(17)29-22(21)14-3-1-13(2-4-14)12-30(27)28/h1-11,18H,12H2,(H,27,28).
What are the key properties of [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid has a molecular weight of 443.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174363983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).