[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene

C11H16ClO4PS — CID 14938008

IUPAC[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C11H16ClO4PS/c1-3-15-17(13,16-4-2)11(12)18(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyMVPZQINWWOBEOX-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.58
Rot. Bonds7

About [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene

[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene (PubChem CID 14938008) has the molecular formula C11H16ClO4PS and a molecular weight of 310.74 g/mol. Its IUPAC name is [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene.

Molecular Properties

Compound Name[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene
PubChem CID14938008
Molecular FormulaC11H16ClO4PS
Molecular Weight310.74 g/mol
Exact Mass310.02
IUPAC Name[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C11H16ClO4PS/c1-3-15-17(13,16-4-2)11(12)18(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyMVPZQINWWOBEOX-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl phenylthiomethylphosphonate
CID 99227
Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Phosphoric acid, diethyl 1-(phenylthio)vinyl ester
CID 200572
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
Phosphonic acid, ((ethylthio)(phenylthio)methylene)bis-, tetraethyl ester
CID 3047930
Diethyl (phenylthiomethyl-13C)phosphonate
CID 87229060
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
CID 11035606
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
1-Chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene
CID 572999
Diethyl (((4-fluorophenyl)sulfonyl)methyl)phosphonate
CID 15921450

Frequently Asked Questions

What is the IUPAC name of [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene?
The IUPAC name of [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene (CID 14938008) is [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene.
What is the SMILES notation for [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene?
The canonical SMILES for [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene is CCOP(=O)(OCC)C(Cl)S(=O)c1ccccc1.
What is the InChIKey of [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene?
The InChIKey is MVPZQINWWOBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO4PS/c1-3-15-17(13,16-4-2)11(12)18(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene?
[chloro(diethoxyphosphoryl)methyl]sulfinylbenzene has a molecular weight of 310.74 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(diethoxyphosphoryl)methyl]sulfinylbenzene is sourced from PubChem (CID 14938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).