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

C8H15NO6S — CID 123330652

IUPAC6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)OCC1COCCN(C(=O)O)C1
InChIInChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-4-9(8(10)11)2-3-14-5-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyRWTWAZHHKNGHBO-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.41
Rot. Bonds3

About 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid

6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 123330652) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID123330652
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)OCC1COCCN(C(=O)O)C1
InChIInChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-4-9(8(10)11)2-3-14-5-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyRWTWAZHHKNGHBO-UHFFFAOYSA-N
XLogP-0.41
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 ≤ 5-0.41
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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Related Compounds

2-(Methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87223624
2-[[Methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 123496241
Methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate
CID 154462953
Methylsulfonylmethyl 1,4-oxazepane-4-carboxylate
CID 154462957
[Methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate
CID 154462961
tert-butyl (3R)-3-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 176214640

Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 123330652) is 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is CS(=O)(=O)OCC1COCCN(C(=O)O)C1.
What is the InChIKey of 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is RWTWAZHHKNGHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-16(12,13)15-6-7-4-9(8(10)11)2-3-14-5-7/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 123330652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).