methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate

C8H15NO6S — CID 154462953

IUPACmethylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)OCOC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO6S/c1-16(11,12)15-7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3
InChIKeyVVPNYURAIPHDCD-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.22
Rot. Bonds3

About methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate

methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate (PubChem CID 154462953) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namemethylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate
PubChem CID154462953
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Namemethylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)OCOC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO6S/c1-16(11,12)15-7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3
InChIKeyVVPNYURAIPHDCD-UHFFFAOYSA-N
XLogP-0.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate?
The IUPAC name of methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate (CID 154462953) is methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate.
What is the SMILES notation for methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate?
The canonical SMILES for methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate is CS(=O)(=O)OCOC(=O)N1CCCOCC1.
What is the InChIKey of methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate?
The InChIKey is VVPNYURAIPHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-16(11,12)15-7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3.
What are the key properties of methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate?
methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate has a molecular weight of 253.28 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyloxymethyl 1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 154462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).