5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid

C12H17NO7S — CID 114776516

IUPAC5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)o2)CC(CO)O1
InChIInChI=1S/C12H17NO7S/c1-12(2)7-13(5-8(6-14)20-12)21(17,18)10-4-3-9(19-10)11(15)16/h3-4,8,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyUVDBUCHHMJRLPT-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.14
Rot. Bonds4

About 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid

5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 114776516) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
PubChem CID114776516
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)o2)CC(CO)O1
InChIInChI=1S/C12H17NO7S/c1-12(2)7-13(5-8(6-14)20-12)21(17,18)10-4-3-9(19-10)11(15)16/h3-4,8,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyUVDBUCHHMJRLPT-UHFFFAOYSA-N
XLogP0.14
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-2-methylphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanol
CID 114779155
[6,6-dimethyl-4-(2-methylpyrazol-3-yl)sulfonylmorpholin-2-yl]methanol
CID 114779120
[6,6-dimethyl-4-(5-methylthiophen-2-yl)sulfonylmorpholin-2-yl]methanol
CID 114779103
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 93025181
[4-(2-methoxyphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanol
CID 114779082
5-(3-hydroxy-3-propylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215788
[4-(4-aminothiophen-2-yl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanol
CID 114776164
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
6-(chloromethyl)-4-(2-chlorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781760
5-(4-acetylpiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 29077415
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
CID 107404061

Frequently Asked Questions

What is the IUPAC name of 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid (CID 114776516) is 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid is CC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)o2)CC(CO)O1.
What is the InChIKey of 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is UVDBUCHHMJRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-12(2)7-13(5-8(6-14)20-12)21(17,18)10-4-3-9(19-10)11(15)16/h3-4,8,14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid?
5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 114776516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).