(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate

C11H23NO5S2 — CID 87797689

IUPAC(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OCC1CCCN1S(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO5S2/c1-9(2)18(13,14)12-7-5-6-11(12)8-17-19(15,16)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyIOKVIFBIYNOWBY-UHFFFAOYSA-N
MW313.44 g/mol
LogP0.94
Rot. Bonds6

About (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate

(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate (PubChem CID 87797689) has the molecular formula C11H23NO5S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate.

Molecular Properties

Compound Name(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate
PubChem CID87797689
Molecular FormulaC11H23NO5S2
Molecular Weight313.44 g/mol
Exact Mass313.10
IUPAC Name(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OCC1CCCN1S(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO5S2/c1-9(2)18(13,14)12-7-5-6-11(12)8-17-19(15,16)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyIOKVIFBIYNOWBY-UHFFFAOYSA-N
XLogP0.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate?
The IUPAC name of (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate (CID 87797689) is (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate.
What is the SMILES notation for (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate?
The canonical SMILES for (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate is CC(C)S(=O)(=O)OCC1CCCN1S(=O)(=O)C(C)C.
What is the InChIKey of (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate?
The InChIKey is IOKVIFBIYNOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S2/c1-9(2)18(13,14)12-7-5-6-11(12)8-17-19(15,16)10(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate?
(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate has a molecular weight of 313.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl propane-2-sulfonate is sourced from PubChem (CID 87797689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).