3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid

C13H17NO6S — CID 102932309

IUPAC3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C13H17NO6S/c1-9-6-14(7-11(8-15)20-9)21(18,19)12-4-2-3-10(5-12)13(16)17/h2-5,9,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyIBHUCOFLEODEFD-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.16
Rot. Bonds4

About 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid

3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid (PubChem CID 102932309) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
PubChem CID102932309
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C13H17NO6S/c1-9-6-14(7-11(8-15)20-9)21(18,19)12-4-2-3-10(5-12)13(16)17/h2-5,9,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyIBHUCOFLEODEFD-UHFFFAOYSA-N
XLogP0.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
[4-(3-aminophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931873
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
[4-(3-amino-4-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931885
2-benzyl-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 110644224
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
[4-(4-ethylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102934850

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid (CID 102932309) is 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC(CO)O1.
What is the InChIKey of 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is IBHUCOFLEODEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-9-6-14(7-11(8-15)20-9)21(18,19)12-4-2-3-10(5-12)13(16)17/h2-5,9,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid?
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 102932309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).