methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate

C16H12ClF3O4S — CID 58950316

IUPACmethyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3O4S/c1-24-14(21)8-13(15-11(18)6-7-12(19)16(15)20)25(22,23)10-4-2-9(17)3-5-10/h2-7,13H,8H2,1H3
InChIKeyANPCFCVFXQFZAZ-UHFFFAOYSA-N
MW392.78 g/mol
LogP3.84
Rot. Bonds5

About methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate

methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate (PubChem CID 58950316) has the molecular formula C16H12ClF3O4S and a molecular weight of 392.78 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate
PubChem CID58950316
Molecular FormulaC16H12ClF3O4S
Molecular Weight392.78 g/mol
Exact Mass392.01
IUPAC Namemethyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3O4S/c1-24-14(21)8-13(15-11(18)6-7-12(19)16(15)20)25(22,23)10-4-2-9(17)3-5-10/h2-7,13H,8H2,1H3
InChIKeyANPCFCVFXQFZAZ-UHFFFAOYSA-N
XLogP3.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate (CID 58950316) is methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate is COC(=O)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate?
The InChIKey is ANPCFCVFXQFZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O4S/c1-24-14(21)8-13(15-11(18)6-7-12(19)16(15)20)25(22,23)10-4-2-9(17)3-5-10/h2-7,13H,8H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate?
methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate has a molecular weight of 392.78 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate is sourced from PubChem (CID 58950316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).