1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene

C14H21O4PS — CID 85382604

IUPAC1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene
SMILESCCOP(=O)(OCC)C1(S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21O4PS/c1-4-17-19(15,18-5-2)14(10-11-14)20(16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAEJWKCSOEAGWBV-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.86
Rot. Bonds7

About 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene

1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene (PubChem CID 85382604) has the molecular formula C14H21O4PS and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene
PubChem CID85382604
Molecular FormulaC14H21O4PS
Molecular Weight316.36 g/mol
Exact Mass316.09
IUPAC Name1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene
SMILESCCOP(=O)(OCC)C1(S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21O4PS/c1-4-17-19(15,18-5-2)14(10-11-14)20(16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAEJWKCSOEAGWBV-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(propan-2-yl) [(4-methylbenzenesulfonyl)oxy]methanephosphonate
CID 10893487
Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
CID 4193599
Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
1-Diethoxyphosphorylsulfanyl-4-methylbenzene
CID 6422588
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
(4-(t-Butylsulfanyl)-benzyl)-phosphonic acid diethyl ester
CID 11726833

Frequently Asked Questions

What is the IUPAC name of 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene?
The IUPAC name of 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene (CID 85382604) is 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene?
The canonical SMILES for 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene is CCOP(=O)(OCC)C1(S(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene?
The InChIKey is AEJWKCSOEAGWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4PS/c1-4-17-19(15,18-5-2)14(10-11-14)20(16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene?
1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene has a molecular weight of 316.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene is sourced from PubChem (CID 85382604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).