(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C17H16BrFO4S — CID 9119125

IUPAC(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFO4S/c1-12-2-6-15(7-3-12)24(21,22)9-8-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAILHGPLLBXBVBN-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.80
Rot. Bonds6

About (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 9119125) has the molecular formula C17H16BrFO4S and a molecular weight of 415.28 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID9119125
Molecular FormulaC17H16BrFO4S
Molecular Weight415.28 g/mol
Exact Mass413.99
IUPAC Name(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFO4S/c1-12-2-6-15(7-3-12)24(21,22)9-8-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAILHGPLLBXBVBN-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 9119125) is (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Br)cc2F)cc1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is AILHGPLLBXBVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO4S/c1-12-2-6-15(7-3-12)24(21,22)9-8-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 415.28 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 9119125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).