2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid

C7H13O5PS — CID 137435024

IUPAC2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
SMILESC=CC(=O)OCCSCCP(=O)(O)O
InChIInChI=1S/C7H13O5PS/c1-2-7(8)12-3-5-14-6-4-13(9,10)11/h2H,1,3-6H2,(H2,9,10,11)
InChIKeyDWGCRAANDUWQLW-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.63
Rot. Bonds7

About 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid

2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid (PubChem CID 137435024) has the molecular formula C7H13O5PS and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
PubChem CID137435024
Molecular FormulaC7H13O5PS
Molecular Weight240.22 g/mol
Exact Mass240.02
IUPAC Name2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
SMILESC=CC(=O)OCCSCCP(=O)(O)O
InChIInChI=1S/C7H13O5PS/c1-2-7(8)12-3-5-14-6-4-13(9,10)11/h2H,1,3-6H2,(H2,9,10,11)
InChIKeyDWGCRAANDUWQLW-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
2-prop-2-enoyloxyethoxy(2-prop-2-enoyloxyethyl)phosphinic acid
CID 87504188
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate
CID 13205776
2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-[bis(2-prop-2-enoyloxyethylsulfanyl)phosphinothioylsulfanyl]ethyl prop-2-enoate
CID 170529188
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate;2-(2-prop-2-enoyloxyethylsulfanyl)ethyl prop-2-enoate
CID 158479065
2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate
CID 178068417
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
bis(2-prop-2-enoyloxyethyl) phosphate
CID 22226175
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835
magnesium 2-prop-2-enoyloxyethyl phosphate
CID 174879443

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid?
The IUPAC name of 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid (CID 137435024) is 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid?
The canonical SMILES for 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid is C=CC(=O)OCCSCCP(=O)(O)O.
What is the InChIKey of 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid?
The InChIKey is DWGCRAANDUWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5PS/c1-2-7(8)12-3-5-14-6-4-13(9,10)11/h2H,1,3-6H2,(H2,9,10,11).
What are the key properties of 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid?
2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid has a molecular weight of 240.22 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid is sourced from PubChem (CID 137435024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).