7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide

C14H17NO4S — CID 51359628

IUPAC7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC#CCN1CC(COc2ccccc2)OCCS1(=O)=O
InChIInChI=1S/C14H17NO4S/c1-2-8-15-11-14(18-9-10-20(15,16)17)12-19-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2
InChIKeyQJGAYYPUSBKRGT-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.73
Rot. Bonds4

About 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide

7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 51359628) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID51359628
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC#CCN1CC(COc2ccccc2)OCCS1(=O)=O
InChIInChI=1S/C14H17NO4S/c1-2-8-15-11-14(18-9-10-20(15,16)17)12-19-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2
InChIKeyQJGAYYPUSBKRGT-UHFFFAOYSA-N
XLogP0.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide (CID 51359628) is 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide is C#CCN1CC(COc2ccccc2)OCCS1(=O)=O.
What is the InChIKey of 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is QJGAYYPUSBKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-8-15-11-14(18-9-10-20(15,16)17)12-19-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2.
What are the key properties of 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide?
7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 295.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 51359628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).