[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid

C17H12ClFO4S — CID 174376673

IUPAC[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
SMILESO=C1OCC(c2ccc(CS(=O)O)cc2)=C1c1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFO4S/c18-15-7-12(19)5-6-13(15)16-14(8-23-17(16)20)11-3-1-10(2-4-11)9-24(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyZZOUSIXLXMJLSC-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.67
Rot. Bonds4

About [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid

[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid (PubChem CID 174376673) has the molecular formula C17H12ClFO4S and a molecular weight of 366.80 g/mol. Its IUPAC name is [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
PubChem CID174376673
Molecular FormulaC17H12ClFO4S
Molecular Weight366.80 g/mol
Exact Mass366.01
IUPAC Name[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
SMILESO=C1OCC(c2ccc(CS(=O)O)cc2)=C1c1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFO4S/c18-15-7-12(19)5-6-13(15)16-14(8-23-17(16)20)11-3-1-10(2-4-11)9-24(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyZZOUSIXLXMJLSC-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate
CID 174402204
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70335054
3-(4-fluorophenyl)-4-(2-nitrophenyl)-2H-furan-5-one
CID 2346702
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 11809257
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
CID 2416592
[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174376323
3-(5-chlorothiophen-2-yl)-4-(3-fluorophenyl)-2H-furan-5-one
CID 142465137
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
[4-(2-bromophenyl)phenyl]methanesulfinic acid
CID 174368016

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid (CID 174376673) is [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid is O=C1OCC(c2ccc(CS(=O)O)cc2)=C1c1ccc(F)cc1Cl.
What is the InChIKey of [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid?
The InChIKey is ZZOUSIXLXMJLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFO4S/c18-15-7-12(19)5-6-13(15)16-14(8-23-17(16)20)11-3-1-10(2-4-11)9-24(21)22/h1-7H,8-9H2,(H,21,22).
What are the key properties of [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid?
[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid has a molecular weight of 366.80 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174376673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).