ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate

C21H26O6S — CID 172803404

IUPACethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate
SMILESCCOC(=O)C(CC(CCOc1ccccc1)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O6S/c1-3-26-21(22)20(28(23,24)19-12-8-5-9-13-19)16-18(25-2)14-15-27-17-10-6-4-7-11-17/h4-13,18,20H,3,14-16H2,1-2H3
InChIKeyREEZWVAAQFRYIF-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.27
Rot. Bonds11

About ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate

ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate (PubChem CID 172803404) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate
PubChem CID172803404
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Nameethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate
SMILESCCOC(=O)C(CC(CCOc1ccccc1)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O6S/c1-3-26-21(22)20(28(23,24)19-12-8-5-9-13-19)16-18(25-2)14-15-27-17-10-6-4-7-11-17/h4-13,18,20H,3,14-16H2,1-2H3
InChIKeyREEZWVAAQFRYIF-UHFFFAOYSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
ethyl 2-amino-4-(2-phenoxyethoxy)butanoate
CID 63039473
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
CID 10714057
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
CID 172729271
CID 172729271
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate (CID 172803404) is ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate is CCOC(=O)C(CC(CCOc1ccccc1)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate?
The InChIKey is REEZWVAAQFRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-3-26-21(22)20(28(23,24)19-12-8-5-9-13-19)16-18(25-2)14-15-27-17-10-6-4-7-11-17/h4-13,18,20H,3,14-16H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate?
ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate has a molecular weight of 406.50 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate is sourced from PubChem (CID 172803404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).