(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol

C12H16BrNO3S — CID 71861052

IUPAC(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol
SMILESO=S(=O)(CCN1CC[C@@H](O)C1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-2-1-3-12(8-10)18(16,17)7-6-14-5-4-11(15)9-14/h1-3,8,11,15H,4-7,9H2/t11-/m1/s1
InChIKeyXRFXJTUECOKMGJ-LLVKDONJSA-N
MW334.24 g/mol
LogP1.29
Rot. Bonds4

About (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol

(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol (PubChem CID 71861052) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol
PubChem CID71861052
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol
SMILESO=S(=O)(CCN1CC[C@@H](O)C1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-2-1-3-12(8-10)18(16,17)7-6-14-5-4-11(15)9-14/h1-3,8,11,15H,4-7,9H2/t11-/m1/s1
InChIKeyXRFXJTUECOKMGJ-LLVKDONJSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol (CID 71861052) is (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol is O=S(=O)(CCN1CC[C@@H](O)C1)c1cccc(Br)c1.
What is the InChIKey of (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol?
The InChIKey is XRFXJTUECOKMGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-10-2-1-3-12(8-10)18(16,17)7-6-14-5-4-11(15)9-14/h1-3,8,11,15H,4-7,9H2/t11-/m1/s1.
What are the key properties of (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol?
(3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol has a molecular weight of 334.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidin-3-ol is sourced from PubChem (CID 71861052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).