3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

C17H21FO4S — CID 139894192

IUPAC3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESC=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1
InChIInChI=1S/C17H21FO4S/c1-12(9-18)10-21-15-11-22-17(2,3)16(15)13-5-7-14(8-6-13)23(4,19)20/h5-8H,1,9-11H2,2-4H3
InChIKeyZGJRQKWYOWJLMW-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.15
Rot. Bonds6

About 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (PubChem CID 139894192) has the molecular formula C17H21FO4S and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.

Molecular Properties

Compound Name3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
PubChem CID139894192
Molecular FormulaC17H21FO4S
Molecular Weight340.42 g/mol
Exact Mass340.11
IUPAC Name3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESC=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1
InChIInChI=1S/C17H21FO4S/c1-12(9-18)10-21-15-11-22-17(2,3)16(15)13-5-7-14(8-6-13)23(4,19)20/h5-8H,1,9-11H2,2-4H3
InChIKeyZGJRQKWYOWJLMW-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Firocoxib
CID 208910
3-(1-Cyclopropyl-ethoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9819804
5,5-Dimethyl-3-(1-methylethoxy)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
CID 9840237
5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 9905875
3-Cyclohexyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9925288
MQ2PE7Jmc5
CID 10088506
3-Cyclopentyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 15521080
3-Cyclobutoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 15521081
3-(1-Ethyl-propoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 17880562
3-sec-Butoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 19361705
3-Cyclopropoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9818598
3-Isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5-(2,2,2-trifluoro-ethyl)-5H-furan-2-one
CID 10293899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The IUPAC name of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (CID 139894192) is 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.
What is the SMILES notation for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The canonical SMILES for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is C=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1.
What is the InChIKey of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The InChIKey is ZGJRQKWYOWJLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4S/c1-12(9-18)10-21-15-11-22-17(2,3)16(15)13-5-7-14(8-6-13)23(4,19)20/h5-8H,1,9-11H2,2-4H3.
What are the key properties of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan has a molecular weight of 340.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is sourced from PubChem (CID 139894192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).