3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide

C17H19O5PS — CID 118202173

IUPAC3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOP1(=O)OC(CS(=O)(=O)c2ccccc2)c2cccc(C)c21
InChIInChI=1S/C17H19O5PS/c1-3-21-23(18)17-13(2)8-7-11-15(17)16(22-23)12-24(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3
InChIKeyXSXSMJPUYVYHFK-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.40
Rot. Bonds5

About 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide

3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide (PubChem CID 118202173) has the molecular formula C17H19O5PS and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
PubChem CID118202173
Molecular FormulaC17H19O5PS
Molecular Weight366.38 g/mol
Exact Mass366.07
IUPAC Name3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOP1(=O)OC(CS(=O)(=O)c2ccccc2)c2cccc(C)c21
InChIInChI=1S/C17H19O5PS/c1-3-21-23(18)17-13(2)8-7-11-15(17)16(22-23)12-24(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3
InChIKeyXSXSMJPUYVYHFK-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.40
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 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The IUPAC name of 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide (CID 118202173) is 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide is CCOP1(=O)OC(CS(=O)(=O)c2ccccc2)c2cccc(C)c21.
What is the InChIKey of 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The InChIKey is XSXSMJPUYVYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O5PS/c1-3-21-23(18)17-13(2)8-7-11-15(17)16(22-23)12-24(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3.
What are the key properties of 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide has a molecular weight of 366.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide is sourced from PubChem (CID 118202173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).