ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate

C16H23BrO5S — CID 19688453

IUPACethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate
SMILESCCOC(=O)C(CCCCOS(C)(=O)=O)Cc1ccccc1Br
InChIInChI=1S/C16H23BrO5S/c1-3-21-16(18)14(9-6-7-11-22-23(2,19)20)12-13-8-4-5-10-15(13)17/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3
InChIKeyMWKYKWINUKLWTN-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.32
Rot. Bonds10

About ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate

ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate (PubChem CID 19688453) has the molecular formula C16H23BrO5S and a molecular weight of 407.33 g/mol. Its IUPAC name is ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate
PubChem CID19688453
Molecular FormulaC16H23BrO5S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Nameethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate
SMILESCCOC(=O)C(CCCCOS(C)(=O)=O)Cc1ccccc1Br
InChIInChI=1S/C16H23BrO5S/c1-3-21-16(18)14(9-6-7-11-22-23(2,19)20)12-13-8-4-5-10-15(13)17/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3
InChIKeyMWKYKWINUKLWTN-UHFFFAOYSA-N
XLogP3.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
ethyl 7-chloro-2-[[2-[hydroxy(diphenyl)silyl]phenyl]methyl]heptanoate
CID 10672397
diethyl 2-[(2-phenylphenyl)methyl]hexanedioate
CID 15913968
ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
CID 10569466
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
CID 107263651
ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
CID 129383991
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
5-methylsulfonyloxypentyl benzoate
CID 71445685
methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate
CID 10991527
(2R)-1-(2-bromophenyl)pentan-2-ol
CID 93312348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate?
The IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate (CID 19688453) is ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate.
What is the SMILES notation for ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate?
The canonical SMILES for ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate is CCOC(=O)C(CCCCOS(C)(=O)=O)Cc1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate?
The InChIKey is MWKYKWINUKLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO5S/c1-3-21-16(18)14(9-6-7-11-22-23(2,19)20)12-13-8-4-5-10-15(13)17/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3.
What are the key properties of ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate?
ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate has a molecular weight of 407.33 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate is sourced from PubChem (CID 19688453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).