[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid

C23H17FO4S — CID 174376185

IUPAC[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C23H17FO4S/c24-18-11-9-16(10-12-18)22-20(13-25)19-3-1-2-4-21(19)28-23(22)17-7-5-15(6-8-17)14-29(26)27/h1-13,20H,14H2,(H,26,27)
InChIKeyZCJHCXNJQWJBHL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.79
Rot. Bonds5

About [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid

[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (PubChem CID 174376185) has the molecular formula C23H17FO4S and a molecular weight of 408.45 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
PubChem CID174376185
Molecular FormulaC23H17FO4S
Molecular Weight408.45 g/mol
Exact Mass408.08
IUPAC Name[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C23H17FO4S/c24-18-11-9-16(10-12-18)22-20(13-25)19-3-1-2-4-21(19)28-23(22)17-7-5-15(6-8-17)14-29(26)27/h1-13,20H,14H2,(H,26,27)
InChIKeyZCJHCXNJQWJBHL-UHFFFAOYSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (CID 174376185) is [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is O=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21.
What is the InChIKey of [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The InChIKey is ZCJHCXNJQWJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO4S/c24-18-11-9-16(10-12-18)22-20(13-25)19-3-1-2-4-21(19)28-23(22)17-7-5-15(6-8-17)14-29(26)27/h1-13,20H,14H2,(H,26,27).
What are the key properties of [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid has a molecular weight of 408.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174376185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).