1-diethoxyphosphorylethenylsulfonylbenzene

C12H17O5PS — CID 13160449

IUPAC1-diethoxyphosphorylethenylsulfonylbenzene
SMILESC=C(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17O5PS/c1-4-16-18(13,17-5-2)11(3)19(14,15)12-9-7-6-8-10-12/h6-10H,3-5H2,1-2H3
InChIKeyPHWQLBIHIZLNSL-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.20
Rot. Bonds7

About 1-diethoxyphosphorylethenylsulfonylbenzene

1-diethoxyphosphorylethenylsulfonylbenzene (PubChem CID 13160449) has the molecular formula C12H17O5PS and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-diethoxyphosphorylethenylsulfonylbenzene.

Molecular Properties

Compound Name1-diethoxyphosphorylethenylsulfonylbenzene
PubChem CID13160449
Molecular FormulaC12H17O5PS
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name1-diethoxyphosphorylethenylsulfonylbenzene
SMILESC=C(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17O5PS/c1-4-16-18(13,17-5-2)11(3)19(14,15)12-9-7-6-8-10-12/h6-10H,3-5H2,1-2H3
InChIKeyPHWQLBIHIZLNSL-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethenylsulfonylbenzene?
The IUPAC name of 1-diethoxyphosphorylethenylsulfonylbenzene (CID 13160449) is 1-diethoxyphosphorylethenylsulfonylbenzene.
What is the SMILES notation for 1-diethoxyphosphorylethenylsulfonylbenzene?
The canonical SMILES for 1-diethoxyphosphorylethenylsulfonylbenzene is C=C(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-diethoxyphosphorylethenylsulfonylbenzene?
The InChIKey is PHWQLBIHIZLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5PS/c1-4-16-18(13,17-5-2)11(3)19(14,15)12-9-7-6-8-10-12/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-diethoxyphosphorylethenylsulfonylbenzene?
1-diethoxyphosphorylethenylsulfonylbenzene has a molecular weight of 304.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethenylsulfonylbenzene is sourced from PubChem (CID 13160449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).