2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid

C8H15NO6S — CID 87223624

IUPAC2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CCCO1
InChIInChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-5-9(8(10)11)3-2-4-14-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyVIHBHGHWDFYMBG-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.27
Rot. Bonds3

About 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid

2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 87223624) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID87223624
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CCCO1
InChIInChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-5-9(8(10)11)3-2-4-14-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyVIHBHGHWDFYMBG-UHFFFAOYSA-N
XLogP-0.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 87223624) is 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is CS(=O)(=O)OCC1CN(C(=O)O)CCCO1.
What is the InChIKey of 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is VIHBHGHWDFYMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-5-9(8(10)11)3-2-4-14-7/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 87223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).