1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione

C14H15FO5S — CID 18003809

IUPAC1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
SMILESCOc1c(F)ccc(C(=O)CC(=O)C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H15FO5S/c1-20-13-10(15)6-5-9(14(13)21(2,18)19)12(17)7-11(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUXTRTVWBLBINQP-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.79
Rot. Bonds6

About 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione

1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione (PubChem CID 18003809) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
PubChem CID18003809
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
SMILESCOc1c(F)ccc(C(=O)CC(=O)C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H15FO5S/c1-20-13-10(15)6-5-9(14(13)21(2,18)19)12(17)7-11(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUXTRTVWBLBINQP-UHFFFAOYSA-N
XLogP1.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione (CID 18003809) is 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione is COc1c(F)ccc(C(=O)CC(=O)C2CC2)c1S(C)(=O)=O.
What is the InChIKey of 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The InChIKey is UXTRTVWBLBINQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5S/c1-20-13-10(15)6-5-9(14(13)21(2,18)19)12(17)7-11(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione has a molecular weight of 314.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione is sourced from PubChem (CID 18003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).