ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate

C14H21O5PS — CID 54172834

IUPACethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C14H21O5PS/c1-4-17-14(15)13-8-7-12(21)9-11(13)10-20(16,18-5-2)19-6-3/h7-9,21H,4-6,10H2,1-3H3
InChIKeyOWFHRXCRAVLJOD-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate

ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate (PubChem CID 54172834) has the molecular formula C14H21O5PS and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
PubChem CID54172834
Molecular FormulaC14H21O5PS
Molecular Weight332.36 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C14H21O5PS/c1-4-17-14(15)13-8-7-12(21)9-11(13)10-20(16,18-5-2)19-6-3/h7-9,21H,4-6,10H2,1-3H3
InChIKeyOWFHRXCRAVLJOD-UHFFFAOYSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate
CID 57255084
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 132992974
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
CID 125492347
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate?
The IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate (CID 54172834) is ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate?
The canonical SMILES for ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate is CCOC(=O)c1ccc(S)cc1CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate?
The InChIKey is OWFHRXCRAVLJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5PS/c1-4-17-14(15)13-8-7-12(21)9-11(13)10-20(16,18-5-2)19-6-3/h7-9,21H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate?
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate has a molecular weight of 332.36 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate is sourced from PubChem (CID 54172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).