[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium

C22H28O4PS+ — CID 173235919

IUPAC[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium
SMILESCCOC(=O)C(CCc1ccccc1)C(CSc1ccccc1OCC)[PH+]=O
InChIInChI=1S/C22H27O4PS/c1-3-25-19-12-8-9-13-21(19)28-16-20(27-24)18(22(23)26-4-2)15-14-17-10-6-5-7-11-17/h5-13,18,20H,3-4,14-16H2,1-2H3/p+1
InChIKeyXYJVSGNLVZSMIP-UHFFFAOYSA-O
MW419.50 g/mol
LogP5.38
Rot. Bonds12

About [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium

[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium (PubChem CID 173235919) has the molecular formula C22H28O4PS+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium
PubChem CID173235919
Molecular FormulaC22H28O4PS+
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium
SMILESCCOC(=O)C(CCc1ccccc1)C(CSc1ccccc1OCC)[PH+]=O
InChIInChI=1S/C22H27O4PS/c1-3-25-19-12-8-9-13-21(19)28-16-20(27-24)18(22(23)26-4-2)15-14-17-10-6-5-7-11-17/h5-13,18,20H,3-4,14-16H2,1-2H3/p+1
InChIKeyXYJVSGNLVZSMIP-UHFFFAOYSA-O
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium
CID 173236014
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
ethyl 2-[1-(2-ethoxyphenyl)-1-hydroxyethyl]pentanoate
CID 83039272
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
CID 158421860
ethyl 3-bromo-5-phenylpentanoate
CID 18918606

Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium?
The IUPAC name of [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium (CID 173235919) is [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium.
What is the SMILES notation for [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium?
The canonical SMILES for [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium is CCOC(=O)C(CCc1ccccc1)C(CSc1ccccc1OCC)[PH+]=O.
What is the InChIKey of [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium?
The InChIKey is XYJVSGNLVZSMIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27O4PS/c1-3-25-19-12-8-9-13-21(19)28-16-20(27-24)18(22(23)26-4-2)15-14-17-10-6-5-7-11-17/h5-13,18,20H,3-4,14-16H2,1-2H3/p+1.
What are the key properties of [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium?
[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium has a molecular weight of 419.50 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium is sourced from PubChem (CID 173235919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).