5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

C11H11BrFNO6S — CID 107215986

IUPAC5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H11BrFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+
InChIKeyAXOARPWMLMUIIU-OCAPTIKFSA-N
MW384.18 g/mol
LogP0.01
Rot. Bonds3

About 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 107215986) has the molecular formula C11H11BrFNO6S and a molecular weight of 384.18 g/mol. Its IUPAC name is 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID107215986
Molecular FormulaC11H11BrFNO6S
Molecular Weight384.18 g/mol
Exact Mass382.95
IUPAC Name5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H11BrFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+
InChIKeyAXOARPWMLMUIIU-OCAPTIKFSA-N
XLogP0.01
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 107215986) is 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F.
What is the InChIKey of 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is AXOARPWMLMUIIU-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H11BrFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+.
What are the key properties of 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 384.18 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 107215986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).