ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate

C21H23ClO10S2 — CID 142854191

IUPACethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1OCC(=O)OCC(S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H23ClO10S2/c1-3-29-19(23)12-30-16-9-5-6-10-17(16)31-13-20(24)32-14-21(34(22,27)28)33(25,26)18-11-7-4-8-15(18)2/h4-11,21H,3,12-14H2,1-2H3
InChIKeyFJXGOPPFVPDPFB-UHFFFAOYSA-N
MW534.99 g/mol
LogP2.23
Rot. Bonds12

About ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate

ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate (PubChem CID 142854191) has the molecular formula C21H23ClO10S2 and a molecular weight of 534.99 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate
PubChem CID142854191
Molecular FormulaC21H23ClO10S2
Molecular Weight534.99 g/mol
Exact Mass534.04
IUPAC Nameethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1OCC(=O)OCC(S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H23ClO10S2/c1-3-29-19(23)12-30-16-9-5-6-10-17(16)31-13-20(24)32-14-21(34(22,27)28)33(25,26)18-11-7-4-8-15(18)2/h4-11,21H,3,12-14H2,1-2H3
InChIKeyFJXGOPPFVPDPFB-UHFFFAOYSA-N
XLogP2.23
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.99
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-(3-chlorosulfonyl-2-methylphenoxy)acetate
CID 53408203
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine
CID 174897290
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
CID 88907825
CID 88907825
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
CID 3086909
ethyl 2-[[2-(2-methylphenoxy)acetyl]-propan-2-ylamino]acetate
CID 61022066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate (CID 142854191) is ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate is CCOC(=O)COc1ccccc1OCC(=O)OCC(S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate?
The InChIKey is FJXGOPPFVPDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO10S2/c1-3-29-19(23)12-30-16-9-5-6-10-17(16)31-13-20(24)32-14-21(34(22,27)28)33(25,26)18-11-7-4-8-15(18)2/h4-11,21H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate?
ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate has a molecular weight of 534.99 g/mol, XLogP of 2.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate is sourced from PubChem (CID 142854191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).