methylsulfonylmethyl 1,4-oxazepane-4-carboxylate

C8H15NO5S — CID 154462957

IUPACmethylsulfonylmethyl 1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)COC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO5S/c1-15(11,12)7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3
InChIKeyMBVKAMMMTDHERE-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.15
Rot. Bonds2

About methylsulfonylmethyl 1,4-oxazepane-4-carboxylate

methylsulfonylmethyl 1,4-oxazepane-4-carboxylate (PubChem CID 154462957) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is methylsulfonylmethyl 1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namemethylsulfonylmethyl 1,4-oxazepane-4-carboxylate
PubChem CID154462957
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Namemethylsulfonylmethyl 1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)COC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO5S/c1-15(11,12)7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3
InChIKeyMBVKAMMMTDHERE-UHFFFAOYSA-N
XLogP-0.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methylsulfonylmethyl 1,4-oxazepane-4-carboxylate?
The IUPAC name of methylsulfonylmethyl 1,4-oxazepane-4-carboxylate (CID 154462957) is methylsulfonylmethyl 1,4-oxazepane-4-carboxylate.
What is the SMILES notation for methylsulfonylmethyl 1,4-oxazepane-4-carboxylate?
The canonical SMILES for methylsulfonylmethyl 1,4-oxazepane-4-carboxylate is CS(=O)(=O)COC(=O)N1CCCOCC1.
What is the InChIKey of methylsulfonylmethyl 1,4-oxazepane-4-carboxylate?
The InChIKey is MBVKAMMMTDHERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-15(11,12)7-14-8(10)9-3-2-5-13-6-4-9/h2-7H2,1H3.
What are the key properties of methylsulfonylmethyl 1,4-oxazepane-4-carboxylate?
methylsulfonylmethyl 1,4-oxazepane-4-carboxylate has a molecular weight of 237.28 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonylmethyl 1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 154462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).