propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate

C9H18O8S2 — CID 23303254

IUPACpropan-2-yl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCC(C)OC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C9H18O8S2/c1-7(2)16-9(10)8(17-19(4,13)14)5-6-15-18(3,11)12/h7-8H,5-6H2,1-4H3
InChIKeyXCLBXGUIQKZKIQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP-0.35
Rot. Bonds8

About propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate

propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate (PubChem CID 23303254) has the molecular formula C9H18O8S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2,4-bis(methylsulfonyloxy)butanoate
PubChem CID23303254
Molecular FormulaC9H18O8S2
Molecular Weight318.37 g/mol
Exact Mass318.04
IUPAC Namepropan-2-yl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCC(C)OC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C9H18O8S2/c1-7(2)16-9(10)8(17-19(4,13)14)5-6-15-18(3,11)12/h7-8H,5-6H2,1-4H3
InChIKeyXCLBXGUIQKZKIQ-UHFFFAOYSA-N
XLogP-0.35
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate?
The IUPAC name of propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate (CID 23303254) is propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate.
What is the SMILES notation for propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate?
The canonical SMILES for propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate is CC(C)OC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate?
The InChIKey is XCLBXGUIQKZKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O8S2/c1-7(2)16-9(10)8(17-19(4,13)14)5-6-15-18(3,11)12/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate?
propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate has a molecular weight of 318.37 g/mol, XLogP of -0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate is sourced from PubChem (CID 23303254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).