4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid

C11H13NO6S — CID 106668323

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C11H13NO6S/c13-9-5-12(6-10(9)14)19(17,18)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyOAKFIGIPMQLICG-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.89
Rot. Bonds3

About 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid

4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 106668323) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID106668323
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C11H13NO6S/c13-9-5-12(6-10(9)14)19(17,18)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyOAKFIGIPMQLICG-UHFFFAOYSA-N
XLogP-0.89
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid (CID 106668323) is 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is OAKFIGIPMQLICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-9-5-12(6-10(9)14)19(17,18)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid?
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 287.29 g/mol, XLogP of -0.89, 3 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)sulfonylbenzoic acid is sourced from PubChem (CID 106668323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).