4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid

C12H15NO6S — CID 106668383

IUPAC4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C12H15NO6S/c14-10-5-13(6-11(10)15)20(18,19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10-11,14-15H,5-7H2,(H,16,17)
InChIKeyXRYBNZLUODZJQO-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.75
Rot. Bonds4

About 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid

4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid (PubChem CID 106668383) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
PubChem CID106668383
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C12H15NO6S/c14-10-5-13(6-11(10)15)20(18,19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10-11,14-15H,5-7H2,(H,16,17)
InChIKeyXRYBNZLUODZJQO-UHFFFAOYSA-N
XLogP-0.75
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
CID 62988331
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 107215693
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 139014012
(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 131929131
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
N-cyclooctyl-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99949383

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid (CID 106668383) is 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
The InChIKey is XRYBNZLUODZJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c14-10-5-13(6-11(10)15)20(18,19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10-11,14-15H,5-7H2,(H,16,17).
What are the key properties of 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid?
4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 106668383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).