4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride

C17H20FO5PS — CID 88775092

IUPAC4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
SMILESCCOP(=O)(Cc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1)OCC
InChIInChI=1S/C17H20FO5PS/c1-3-22-24(19,23-4-2)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25(18,20)21/h5-12H,3-4,13H2,1-2H3
InChIKeyGBOZDHQEKUZLJV-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.78
Rot. Bonds8

About 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride

4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride (PubChem CID 88775092) has the molecular formula C17H20FO5PS and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
PubChem CID88775092
Molecular FormulaC17H20FO5PS
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Name4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
SMILESCCOP(=O)(Cc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1)OCC
InChIInChI=1S/C17H20FO5PS/c1-3-22-24(19,23-4-2)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25(18,20)21/h5-12H,3-4,13H2,1-2H3
InChIKeyGBOZDHQEKUZLJV-UHFFFAOYSA-N
XLogP4.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.78
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 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride (CID 88775092) is 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride is CCOP(=O)(Cc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1)OCC.
What is the InChIKey of 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride?
The InChIKey is GBOZDHQEKUZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FO5PS/c1-3-22-24(19,23-4-2)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25(18,20)21/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride?
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride has a molecular weight of 386.38 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 88775092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).