ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate

C32H46O7S — CID 3047432

IUPACethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O7S/c1-5-9-11-13-15-29(31(33)36-7-3)38-25-17-21-27(22-18-25)40(35)28-23-19-26(20-24-28)39-30(32(34)37-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyWNTWFBBYTRXUAR-UHFFFAOYSA-N
MW574.78 g/mol
LogP7.42
Rot. Bonds20

About ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate

ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate (PubChem CID 3047432) has the molecular formula C32H46O7S and a molecular weight of 574.78 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate
PubChem CID3047432
Molecular FormulaC32H46O7S
Molecular Weight574.78 g/mol
Exact Mass574.30
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O7S/c1-5-9-11-13-15-29(31(33)36-7-3)38-25-17-21-27(22-18-25)40(35)28-23-19-26(20-24-28)39-30(32(34)37-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyWNTWFBBYTRXUAR-UHFFFAOYSA-N
XLogP7.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2'-[Sulfonylbis(benzene-4,1-diyloxy)]diacetic acid
CID 236781
Dodecanoic acid, 2-[4-[[4-(phenylmethoxy)phenyl]sulfonyl]phenoxy]-
CID 4144032
2-{4-[4-(Acetyloxy)benzene-1-sulfonyl]phenoxy}dodecanoic acid
CID 19070378
2-[4-(4-Benzyloxy-benzenesulfonyl)-phenoxy]-octanoic acid
CID 20778633
(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
Octanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis-, diethyl ester
CID 3047426
Octanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis-
CID 3047427
Octanoic acid, 2,2'-(sufonylbis(4,1-phenyleneoxy))bis-, diethyl ester
CID 3047433
Octanoic acid, 2,2'-(sufinylbis(4,1-phenyleneoxy))bis-
CID 3047435
Octanoic acid, 2,2'-(sufonylbis(4,1-phenyleneoxy))bis-
CID 3047436
Propanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis(2-methyl-, diethyl ester
CID 3052850
Undecanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis-, diethyl ester
CID 3052851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate (CID 3047432) is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate is CCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate?
The InChIKey is WNTWFBBYTRXUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7S/c1-5-9-11-13-15-29(31(33)36-7-3)38-25-17-21-27(22-18-25)40(35)28-23-19-26(20-24-28)39-30(32(34)37-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate?
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate has a molecular weight of 574.78 g/mol, XLogP of 7.42, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate is sourced from PubChem (CID 3047432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).