3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione

C18H18F2O6S — CID 18940338

IUPAC3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione
SMILESCc1c(C(=O)C2C(=O)C(C)C3CC3C2=O)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C18H18F2O6S/c1-7-10-6-11(10)16(23)13(14(7)21)15(22)9-4-5-12(27(3,24)25)17(8(9)2)26-18(19)20/h4-5,7,10-11,13,18H,6H2,1-3H3
InChIKeyVFUDMRQRKAEGEK-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.22
Rot. Bonds5

About 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione

3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione (PubChem CID 18940338) has the molecular formula C18H18F2O6S and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione
PubChem CID18940338
Molecular FormulaC18H18F2O6S
Molecular Weight400.40 g/mol
Exact Mass400.08
IUPAC Name3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione
SMILESCc1c(C(=O)C2C(=O)C(C)C3CC3C2=O)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C18H18F2O6S/c1-7-10-6-11(10)16(23)13(14(7)21)15(22)9-4-5-12(27(3,24)25)17(8(9)2)26-18(19)20/h4-5,7,10-11,13,18H,6H2,1-3H3
InChIKeyVFUDMRQRKAEGEK-UHFFFAOYSA-N
XLogP2.22
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The IUPAC name of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione (CID 18940338) is 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione.
What is the SMILES notation for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The canonical SMILES for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione is Cc1c(C(=O)C2C(=O)C(C)C3CC3C2=O)ccc(S(C)(=O)=O)c1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The InChIKey is VFUDMRQRKAEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O6S/c1-7-10-6-11(10)16(23)13(14(7)21)15(22)9-4-5-12(27(3,24)25)17(8(9)2)26-18(19)20/h4-5,7,10-11,13,18H,6H2,1-3H3.
What are the key properties of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione?
3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione has a molecular weight of 400.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione is sourced from PubChem (CID 18940338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).