(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate

C18H17ClF4O6S — CID 87863983

IUPAC(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C18H17ClF4O6S/c1-2-30(26,27)13-7-6-12(16(25)29-11-5-3-4-10(24)8-11)14(19)15(13)28-9-18(22,23)17(20)21/h6-8,17H,2-5,9H2,1H3
InChIKeyFIVSNSRHPBUPQA-UHFFFAOYSA-N
MW472.84 g/mol
LogP4.21
Rot. Bonds8

About (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate

(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate (PubChem CID 87863983) has the molecular formula C18H17ClF4O6S and a molecular weight of 472.84 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
PubChem CID87863983
Molecular FormulaC18H17ClF4O6S
Molecular Weight472.84 g/mol
Exact Mass472.04
IUPAC Name(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C18H17ClF4O6S/c1-2-30(26,27)13-7-6-12(16(25)29-11-5-3-4-10(24)8-11)14(19)15(13)28-9-18(22,23)17(20)21/h6-8,17H,2-5,9H2,1H3
InChIKeyFIVSNSRHPBUPQA-UHFFFAOYSA-N
XLogP4.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 54.21
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 (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate (CID 87863983) is (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate is CCS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c(Cl)c1OCC(F)(F)C(F)F.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The InChIKey is FIVSNSRHPBUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4O6S/c1-2-30(26,27)13-7-6-12(16(25)29-11-5-3-4-10(24)8-11)14(19)15(13)28-9-18(22,23)17(20)21/h6-8,17H,2-5,9H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
(3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate has a molecular weight of 472.84 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate is sourced from PubChem (CID 87863983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).