4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

C11H12BrNO5S — CID 94895660

IUPAC4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](O)C2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(15)16)5-10(9)19(17,18)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6H2,(H,15,16)/t8-/m0/s1
InChIKeyPKMISPHLVGXCHG-QMMMGPOBSA-N
MW350.19 g/mol
LogP0.90
Rot. Bonds3

About 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 94895660) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID94895660
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](O)C2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(15)16)5-10(9)19(17,18)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6H2,(H,15,16)/t8-/m0/s1
InChIKeyPKMISPHLVGXCHG-QMMMGPOBSA-N
XLogP0.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (CID 94895660) is 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](O)C2)c1.
What is the InChIKey of 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is PKMISPHLVGXCHG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(15)16)5-10(9)19(17,18)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 350.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 94895660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).