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

C23H17FO3S2 — CID 174366179

IUPAC[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2=C(c3ccccc3F)C(C=S)c3ccccc3O2)cc1
InChIInChI=1S/C23H17FO3S2/c24-20-7-3-1-6-18(20)22-19(13-28)17-5-2-4-8-21(17)27-23(22)16-11-9-15(10-12-16)14-29(25)26/h1-13,19H,14H2,(H,25,26)
InChIKeyLNIRYMFUMZJAKL-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.59
Rot. Bonds5

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

[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (PubChem CID 174366179) has the molecular formula C23H17FO3S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
PubChem CID174366179
Molecular FormulaC23H17FO3S2
Molecular Weight424.52 g/mol
Exact Mass424.06
IUPAC Name[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2=C(c3ccccc3F)C(C=S)c3ccccc3O2)cc1
InChIInChI=1S/C23H17FO3S2/c24-20-7-3-1-6-18(20)22-19(13-28)17-5-2-4-8-21(17)27-23(22)16-11-9-15(10-12-16)14-29(25)26/h1-13,19H,14H2,(H,25,26)
InChIKeyLNIRYMFUMZJAKL-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid (CID 174366179) is [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(C2=C(c3ccccc3F)C(C=S)c3ccccc3O2)cc1.
What is the InChIKey of [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The InChIKey is LNIRYMFUMZJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO3S2/c24-20-7-3-1-6-18(20)22-19(13-28)17-5-2-4-8-21(17)27-23(22)16-11-9-15(10-12-16)14-29(25)26/h1-13,19H,14H2,(H,25,26).
What are the key properties of [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid?
[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid has a molecular weight of 424.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174366179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).