(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

C17H16ClFO5S — CID 8944532

IUPAC(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOc1ccc(Cl)cc1COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFO5S/c1-23-16-7-2-13(18)10-12(16)11-24-17(20)8-9-25(21,22)15-5-3-14(19)4-6-15/h2-7,10H,8-9,11H2,1H3
InChIKeyOOHIWVCDHFOUIJ-UHFFFAOYSA-N
MW386.83 g/mol
LogP3.39
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 8944532) has the molecular formula C17H16ClFO5S and a molecular weight of 386.83 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID8944532
Molecular FormulaC17H16ClFO5S
Molecular Weight386.83 g/mol
Exact Mass386.04
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOc1ccc(Cl)cc1COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFO5S/c1-23-16-7-2-13(18)10-12(16)11-24-17(20)8-9-25(21,22)15-5-3-14(19)4-6-15/h2-7,10H,8-9,11H2,1H3
InChIKeyOOHIWVCDHFOUIJ-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (CID 8944532) is (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is COc1ccc(Cl)cc1COC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is OOHIWVCDHFOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO5S/c1-23-16-7-2-13(18)10-12(16)11-24-17(20)8-9-25(21,22)15-5-3-14(19)4-6-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
(5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 386.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8944532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).