3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid

C13H17NO6S — CID 81193587

IUPAC3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H17NO6S/c15-8-12-7-14(4-5-20-12)21(18,19)9-10-2-1-3-11(6-10)13(16)17/h1-3,6,12,15H,4-5,7-9H2,(H,16,17)
InChIKeyBAHQRYMYIPHYNT-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.09
Rot. Bonds5

About 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid

3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid (PubChem CID 81193587) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
PubChem CID81193587
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H17NO6S/c15-8-12-7-14(4-5-20-12)21(18,19)9-10-2-1-3-11(6-10)13(16)17/h1-3,6,12,15H,4-5,7-9H2,(H,16,17)
InChIKeyBAHQRYMYIPHYNT-UHFFFAOYSA-N
XLogP-0.09
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid (CID 81193587) is 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)N2CCOC(CO)C2)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid?
The InChIKey is BAHQRYMYIPHYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c15-8-12-7-14(4-5-20-12)21(18,19)9-10-2-1-3-11(6-10)13(16)17/h1-3,6,12,15H,4-5,7-9H2,(H,16,17).
What are the key properties of 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid?
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 81193587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).