3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid

C10H19NO5S — CID 116634341

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14)
InChIKeyQKYQSTDQHXBXBG-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.03
Rot. Bonds5

About 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid

3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid (PubChem CID 116634341) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
PubChem CID116634341
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14)
InChIKeyQKYQSTDQHXBXBG-UHFFFAOYSA-N
XLogP0.03
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid (CID 116634341) is 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The InChIKey is QKYQSTDQHXBXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 116634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).