2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal

C14H15FO5S — CID 140999488

IUPAC2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal
SMILESCOc1c(F)ccc(C(=O)C(C=O)C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H15FO5S/c1-20-13-11(15)6-5-9(14(13)21(2,18)19)12(17)10(7-16)8-3-4-8/h5-8,10H,3-4H2,1-2H3
InChIKeyCBIXMFUAVHUEFF-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.65
Rot. Bonds6

About 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal

2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal (PubChem CID 140999488) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal
PubChem CID140999488
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal
SMILESCOc1c(F)ccc(C(=O)C(C=O)C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H15FO5S/c1-20-13-11(15)6-5-9(14(13)21(2,18)19)12(17)10(7-16)8-3-4-8/h5-8,10H,3-4H2,1-2H3
InChIKeyCBIXMFUAVHUEFF-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal?
The IUPAC name of 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal (CID 140999488) is 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal.
What is the SMILES notation for 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal?
The canonical SMILES for 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal is COc1c(F)ccc(C(=O)C(C=O)C2CC2)c1S(C)(=O)=O.
What is the InChIKey of 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal?
The InChIKey is CBIXMFUAVHUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5S/c1-20-13-11(15)6-5-9(14(13)21(2,18)19)12(17)10(7-16)8-3-4-8/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal?
2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal has a molecular weight of 314.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal is sourced from PubChem (CID 140999488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).