prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate

C18H14ClF3O5S — CID 87858014

IUPACprop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate
SMILESC=C(C)OC(=O)Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3O5S/c1-11(2)26-17(23)9-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)27-28(24,25)18(20,21)22/h3-8,10H,1,9H2,2H3
InChIKeyOGHKGURHIPTOTD-UHFFFAOYSA-N
MW434.82 g/mol
LogP4.85
Rot. Bonds6

About prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate

prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate (PubChem CID 87858014) has the molecular formula C18H14ClF3O5S and a molecular weight of 434.82 g/mol. Its IUPAC name is prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate
PubChem CID87858014
Molecular FormulaC18H14ClF3O5S
Molecular Weight434.82 g/mol
Exact Mass434.02
IUPAC Nameprop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate
SMILESC=C(C)OC(=O)Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3O5S/c1-11(2)26-17(23)9-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)27-28(24,25)18(20,21)22/h3-8,10H,1,9H2,2H3
InChIKeyOGHKGURHIPTOTD-UHFFFAOYSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate?
The IUPAC name of prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate (CID 87858014) is prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate.
What is the SMILES notation for prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate?
The canonical SMILES for prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate is C=C(C)OC(=O)Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate?
The InChIKey is OGHKGURHIPTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O5S/c1-11(2)26-17(23)9-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)27-28(24,25)18(20,21)22/h3-8,10H,1,9H2,2H3.
What are the key properties of prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate?
prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate has a molecular weight of 434.82 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate is sourced from PubChem (CID 87858014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).