(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium

C26H30O4PS+ — CID 151681915

IUPAC(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
SMILESCCOC(=O)C(C[PH+]=O)(OCC)C(CSc1cccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C26H29O4PS/c1-3-29-25(27)26(19-31-28,30-4-2)22(17-20-11-6-5-7-12-20)18-32-24-16-10-14-21-13-8-9-15-23(21)24/h5-16,22H,3-4,17-19H2,1-2H3/p+1
InChIKeyRASHFXLIXRZLFT-UHFFFAOYSA-O
MW469.56 g/mol
LogP6.15
Rot. Bonds12

About (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium

(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium (PubChem CID 151681915) has the molecular formula C26H30O4PS+ and a molecular weight of 469.56 g/mol. Its IUPAC name is (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium.

Molecular Properties

Compound Name(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
PubChem CID151681915
Molecular FormulaC26H30O4PS+
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
SMILESCCOC(=O)C(C[PH+]=O)(OCC)C(CSc1cccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C26H29O4PS/c1-3-29-25(27)26(19-31-28,30-4-2)22(17-20-11-6-5-7-12-20)18-32-24-16-10-14-21-13-8-9-15-23(21)24/h5-16,22H,3-4,17-19H2,1-2H3/p+1
InChIKeyRASHFXLIXRZLFT-UHFFFAOYSA-O
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.15
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

ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate
CID 151504841
[3-benzyl-4-ethoxy-1-(2-ethoxynaphthalen-1-yl)sulfanyl-4-oxobutan-2-yl]-oxophosphanium
CID 173236014
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
CID 67615098
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
dinaphthalen-1-ylmethyl (2R)-2,3-diphenylpropanoate
CID 66739257
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
CID 175303082
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium?
The IUPAC name of (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium (CID 151681915) is (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium.
What is the SMILES notation for (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium?
The canonical SMILES for (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium is CCOC(=O)C(C[PH+]=O)(OCC)C(CSc1cccc2ccccc12)Cc1ccccc1.
What is the InChIKey of (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium?
The InChIKey is RASHFXLIXRZLFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29O4PS/c1-3-29-25(27)26(19-31-28,30-4-2)22(17-20-11-6-5-7-12-20)18-32-24-16-10-14-21-13-8-9-15-23(21)24/h5-16,22H,3-4,17-19H2,1-2H3/p+1.
What are the key properties of (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium?
(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium has a molecular weight of 469.56 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium is sourced from PubChem (CID 151681915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).