4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate

C18H14FO4S- — CID 144852186

IUPAC4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
SMILESCC1(C)OC(c2ccc(S(=O)[O-])cc2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C18H15FO4S/c1-18(2)17(20)15(12-4-3-5-13(19)10-12)16(23-18)11-6-8-14(9-7-11)24(21)22/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyHAVVNDYIJNDPOR-UHFFFAOYSA-M
MW345.37 g/mol
LogP3.31
Rot. Bonds3

About 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate

4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate (PubChem CID 144852186) has the molecular formula C18H14FO4S- and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
PubChem CID144852186
Molecular FormulaC18H14FO4S-
Molecular Weight345.37 g/mol
Exact Mass345.06
IUPAC Name4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
SMILESCC1(C)OC(c2ccc(S(=O)[O-])cc2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C18H15FO4S/c1-18(2)17(20)15(12-4-3-5-13(19)10-12)16(23-18)11-6-8-14(9-7-11)24(21)22/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyHAVVNDYIJNDPOR-UHFFFAOYSA-M
XLogP3.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
CID 174434196
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 59243643
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 18385736
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate?
The IUPAC name of 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate (CID 144852186) is 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate?
The canonical SMILES for 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate is CC1(C)OC(c2ccc(S(=O)[O-])cc2)=C(c2cccc(F)c2)C1=O.
What is the InChIKey of 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate?
The InChIKey is HAVVNDYIJNDPOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15FO4S/c1-18(2)17(20)15(12-4-3-5-13(19)10-12)16(23-18)11-6-8-14(9-7-11)24(21)22/h3-10H,1-2H3,(H,21,22)/p-1.
What are the key properties of 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate?
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate has a molecular weight of 345.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate is sourced from PubChem (CID 144852186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).