4-hydroxy-1-methylazepane-4-sulfonic acid

C7H15NO4S — CID 103573942

IUPAC4-hydroxy-1-methylazepane-4-sulfonic acid
SMILESCN1CCCC(O)(S(=O)(=O)O)CC1
InChIInChI=1S/C7H15NO4S/c1-8-5-2-3-7(9,4-6-8)13(10,11)12/h9H,2-6H2,1H3,(H,10,11,12)
InChIKeyAYACNRWYDKFNJG-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.32
Rot. Bonds1

About 4-hydroxy-1-methylazepane-4-sulfonic acid

4-hydroxy-1-methylazepane-4-sulfonic acid (PubChem CID 103573942) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-hydroxy-1-methylazepane-4-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-1-methylazepane-4-sulfonic acid
PubChem CID103573942
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name4-hydroxy-1-methylazepane-4-sulfonic acid
SMILESCN1CCCC(O)(S(=O)(=O)O)CC1
InChIInChI=1S/C7H15NO4S/c1-8-5-2-3-7(9,4-6-8)13(10,11)12/h9H,2-6H2,1H3,(H,10,11,12)
InChIKeyAYACNRWYDKFNJG-UHFFFAOYSA-N
XLogP-0.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1-methylpiperidine-3-sulfonic acid
CID 103574051
4-hydroxy-1-propan-2-ylpiperidine-4-sulfonic acid
CID 103573992
sulfuric acid;1,4,7-trimethyl-1,4,7-triazonane
CID 67593861
1,4,4,7,7-pentamethylazecane
CID 137411559
1-methyl-4-(2-methylsulfonylethyl)piperidin-4-ol
CID 65146529
1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
CID 14112809
4-cyclohexyl-1-hydroxycyclohexane-1-sulfonic acid
CID 4550597
1-methylsulfonylcyclohexan-1-ol
CID 91081650
(3S)-1-methyl-3-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124638982
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
CID 65420767
9-methyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 166713434
1-benzyl-4-hydroxypiperidine-4-sulfonic acid
CID 103574365

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methylazepane-4-sulfonic acid?
The IUPAC name of 4-hydroxy-1-methylazepane-4-sulfonic acid (CID 103573942) is 4-hydroxy-1-methylazepane-4-sulfonic acid.
What is the SMILES notation for 4-hydroxy-1-methylazepane-4-sulfonic acid?
The canonical SMILES for 4-hydroxy-1-methylazepane-4-sulfonic acid is CN1CCCC(O)(S(=O)(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-methylazepane-4-sulfonic acid?
The InChIKey is AYACNRWYDKFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-8-5-2-3-7(9,4-6-8)13(10,11)12/h9H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 4-hydroxy-1-methylazepane-4-sulfonic acid?
4-hydroxy-1-methylazepane-4-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methylazepane-4-sulfonic acid is sourced from PubChem (CID 103573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).