[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium

C12H14NO3STl — CID 169145097

IUPAC[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1[Tl]
InChIInChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m1./s1
InChIKeyJMPLFMBEWLRVQU-RFVHGSKJSA-N
MW456.70 g/mol
LogP0.58
Rot. Bonds4

About [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium

[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium (PubChem CID 169145097) has the molecular formula C12H14NO3STl and a molecular weight of 456.70 g/mol. Its IUPAC name is [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium.

Molecular Properties

Compound Name[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
PubChem CID169145097
Molecular FormulaC12H14NO3STl
Molecular Weight456.70 g/mol
Exact Mass457.04
IUPAC Name[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1[Tl]
InChIInChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m1./s1
InChIKeyJMPLFMBEWLRVQU-RFVHGSKJSA-N
XLogP0.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The IUPAC name of [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium (CID 169145097) is [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium.
What is the SMILES notation for [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The canonical SMILES for [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium is O=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1[Tl].
What is the InChIKey of [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The InChIKey is JMPLFMBEWLRVQU-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m1./s1.
What are the key properties of [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium has a molecular weight of 456.70 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium is sourced from PubChem (CID 169145097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).