[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate

C21H21O4S- — CID 174372305

IUPAC[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
SMILESCCC1(CC)OC(c2ccc(CS(=O)[O-])cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22O4S/c1-3-21(4-2)20(22)18(16-8-6-5-7-9-16)19(25-21)17-12-10-15(11-13-17)14-26(23)24/h5-13H,3-4,14H2,1-2H3,(H,23,24)/p-1
InChIKeyKBZBWACEMRBJJD-UHFFFAOYSA-M
MW369.46 g/mol
LogP4.09
Rot. Bonds6

About [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate

[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate (PubChem CID 174372305) has the molecular formula C21H21O4S- and a molecular weight of 369.46 g/mol. Its IUPAC name is [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
PubChem CID174372305
Molecular FormulaC21H21O4S-
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
SMILESCCC1(CC)OC(c2ccc(CS(=O)[O-])cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22O4S/c1-3-21(4-2)20(22)18(16-8-6-5-7-9-16)19(25-21)17-12-10-15(11-13-17)14-26(23)24/h5-13H,3-4,14H2,1-2H3,(H,23,24)/p-1
InChIKeyKBZBWACEMRBJJD-UHFFFAOYSA-M
XLogP4.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.09
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

[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
CID 174385389
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid
CID 174373567
4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385679
sodium;hydride;phenylmethanesulfinate
CID 174980336
4-(5,5-dimethyl-4-oxo-2-phenylfuran-3-yl)benzenesulfonamide
CID 142769907
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620
[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid
CID 174385394
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
2-(2-methylpropoxy)-2,4,5-triphenylfuran-3-one
CID 102397437
2,5-bis(4-ethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 13263066

Frequently Asked Questions

What is the IUPAC name of [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate (CID 174372305) is [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate is CCC1(CC)OC(c2ccc(CS(=O)[O-])cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The InChIKey is KBZBWACEMRBJJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22O4S/c1-3-21(4-2)20(22)18(16-8-6-5-7-9-16)19(25-21)17-12-10-15(11-13-17)14-26(23)24/h5-13H,3-4,14H2,1-2H3,(H,23,24)/p-1.
What are the key properties of [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate has a molecular weight of 369.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174372305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).