[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C17H13ClF5NO5S — CID 54255560

IUPAC[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H13ClF5NO5S/c1-30(26,27)15-9(12(25)10-6-24-29-13(10)8-2-3-8)4-5-11(18)14(15)28-7-16(19,20)17(21,22)23/h4-6,8H,2-3,7H2,1H3
InChIKeyQZUQASJNYATSOZ-UHFFFAOYSA-N
MW473.80 g/mol
LogP4.42
Rot. Bonds7

About [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54255560) has the molecular formula C17H13ClF5NO5S and a molecular weight of 473.80 g/mol. Its IUPAC name is [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54255560
Molecular FormulaC17H13ClF5NO5S
Molecular Weight473.80 g/mol
Exact Mass473.01
IUPAC Name[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H13ClF5NO5S/c1-30(26,27)15-9(12(25)10-6-24-29-13(10)8-2-3-8)4-5-11(18)14(15)28-7-16(19,20)17(21,22)23/h4-6,8H,2-3,7H2,1H3
InChIKeyQZUQASJNYATSOZ-UHFFFAOYSA-N
XLogP4.42
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54255560) is [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)(F)C(F)(F)F.
What is the InChIKey of [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is QZUQASJNYATSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5NO5S/c1-30(26,27)15-9(12(25)10-6-24-29-13(10)8-2-3-8)4-5-11(18)14(15)28-7-16(19,20)17(21,22)23/h4-6,8H,2-3,7H2,1H3.
What are the key properties of [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 473.80 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54255560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).