(S)-(+)-Phencyphos hydrate|(4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate|(4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate|(4S)-(+)-5,5-...

General Information

Structure

Molecular Formula

C₁₁H₁₇O₅P

Molecular Mass

260.223441

Exact Mass

260.08136027

Charge

InChI

InChI=1S/C11H15O4P.H2O/c1-11(2)8-14-16(12,13)15-10(11)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,12,13);1H2/t10-;/m0./s1

InChIKey

MHOPBMJZQKXMOE-PPHPATTJSA-N

Canonic Smiles

CC1(C)COP(=O)(O[C@H]1c1ccccc1)O.O

Isomeric Smiles

P1(=O)(O[C@H](C(CO1)(C)C)c1ccccc1)O.O

Calculated Properties

JChem

Acid pKa

1.8521078

H Acceptors

H Donor

LogD (pH = 5.5)

0.026313566

LogD (pH = 7.4)

0.0040602377

Log P

2.3801677

Molar Refractivity

59.555

Polarizability

23.960382

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(S)-(+)-Phencyphos hydrate(4S)-(+)-5,5-Dimethyl-2-hydroxy-4-phenyl-1,3,2-dioxaphosphinane 2-oxide hydrate(S)-(+)-Phencyphos hydrate(4S)-(+)-5,5-Dimethyl-4-phenyl-1,3,2-dioxaphosphinan-2-ol 2-oxide hydrate

IUPAC name

(4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ⁵-dioxaphosphinan-2-one hydrate

IUPAC Traditional name

(4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ⁵-dioxaphosphinan-2-one hydrate

Names and Identifiers

Registration numbers

MDL Number

MFCD00150923

PubChem CID

45588458

PubChem SID

162049583

Registration numbers