Benzoic acid, 4-((ethoxy(propylthio)phosphinyl)oxy)-, methyl ester

HCID 38758

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Basic information

CAS: 41082-40-0
Standard SMILES: CCCSP(=O)(OCC)Oc1ccc(C(=O)OC)cc1
InChIKey: CIZOWECVNWOCKO-UHFFFAOYSA-N
Molecular formula: C13H19O5PS
Average molar mass: 318.33 g/mol
Monoisotopic mass: 318.06908187

Names & identifiers

Preferred name: Benzoic acid, 4-((ethoxy(propylthio)phosphinyl)oxy)-, methyl ester
IUPAC: methyl 4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzoate

Names & synonyms

41082-40-04-((Ethoxy(propylthio)phosphinyl)oxy)benzoic acid methyl esterBENZOIC ACID, 4-((ETHOXY(PROPYLTHIO)PHOSPHINYL)OXY)-, METHYL ESTERRefChem:327357DTXSID50961430METHYL 4-{[ETHOXY(PROPYLSULFANYL)PHOSPHORYL]OXY}BENZOATE

Database identifiers

CAS: 41082-40-0
PubChem CID: 38758
DTXSID: DTXSID50961430

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 87.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 20
Formal charge: 0
Complexity: 342

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