(2-oxoazepan-1-yl) hydrogen sulfate

C6H11NO5S — CID 174726288

IUPAC(2-oxoazepan-1-yl) hydrogen sulfate
SMILESO=C1CCCCCN1OS(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H2,(H,9,10,11)
InChIKeyDQMAMXNOJZWESG-UHFFFAOYSA-N
MW209.22 g/mol
LogP0.12
Rot. Bonds2

About (2-oxoazepan-1-yl) hydrogen sulfate

(2-oxoazepan-1-yl) hydrogen sulfate (PubChem CID 174726288) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (2-oxoazepan-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl) hydrogen sulfate
PubChem CID174726288
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(2-oxoazepan-1-yl) hydrogen sulfate
SMILESO=C1CCCCCN1OS(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H2,(H,9,10,11)
InChIKeyDQMAMXNOJZWESG-UHFFFAOYSA-N
XLogP0.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate
CID 175294214
(2-oxopyrrolidin-1-yl) hydrogen carbonate
CID 57473687
sodium;(2,5-dioxopyrrolidin-1-yl) hydrogen sulfate;hydride
CID 175400890
1-(piperidin-4-ylideneamino)oxypiperidin-2-one
CID 151674760
(2-oxopyrrolidin-1-yl) dihydrogen phosphate
CID 67651665
deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid
CID 160794240
methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate
CID 131725232
1-methylsulfonylpyrrolidin-2-one;sulfuric acid
CID 175575257
(2-oxopyrrolidin-1-yl) formate;silver
CID 87555007
3-(2-oxopyrrolidin-1-yl)propane-1-sulfonic acid
CID 129048427
1-ethylpyrrolidin-2-one;sulfuric acid
CID 174895849
1-aminopiperidin-2-one;hydrochloride
CID 66839493

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-1-yl) hydrogen sulfate?
The IUPAC name of (2-oxoazepan-1-yl) hydrogen sulfate (CID 174726288) is (2-oxoazepan-1-yl) hydrogen sulfate.
What is the SMILES notation for (2-oxoazepan-1-yl) hydrogen sulfate?
The canonical SMILES for (2-oxoazepan-1-yl) hydrogen sulfate is O=C1CCCCCN1OS(=O)(=O)O.
What is the InChIKey of (2-oxoazepan-1-yl) hydrogen sulfate?
The InChIKey is DQMAMXNOJZWESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H2,(H,9,10,11).
What are the key properties of (2-oxoazepan-1-yl) hydrogen sulfate?
(2-oxoazepan-1-yl) hydrogen sulfate has a molecular weight of 209.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl) hydrogen sulfate is sourced from PubChem (CID 174726288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).