butyl 2,4-bis(methylsulfonyloxy)butanoate

C10H20O8S2 — CID 23303237

IUPACbutyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCCCCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C10H20O8S2/c1-4-5-7-16-10(11)9(18-20(3,14)15)6-8-17-19(2,12)13/h9H,4-8H2,1-3H3
InChIKeyPCZAWOIQNOUOCS-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.04
Rot. Bonds10

About butyl 2,4-bis(methylsulfonyloxy)butanoate

butyl 2,4-bis(methylsulfonyloxy)butanoate (PubChem CID 23303237) has the molecular formula C10H20O8S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is butyl 2,4-bis(methylsulfonyloxy)butanoate.

Molecular Properties

Compound Namebutyl 2,4-bis(methylsulfonyloxy)butanoate
PubChem CID23303237
Molecular FormulaC10H20O8S2
Molecular Weight332.40 g/mol
Exact Mass332.06
IUPAC Namebutyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCCCCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C10H20O8S2/c1-4-5-7-16-10(11)9(18-20(3,14)15)6-8-17-19(2,12)13/h9H,4-8H2,1-3H3
InChIKeyPCZAWOIQNOUOCS-UHFFFAOYSA-N
XLogP0.04
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,4-bis(methylsulfonyloxy)butanoate?
The IUPAC name of butyl 2,4-bis(methylsulfonyloxy)butanoate (CID 23303237) is butyl 2,4-bis(methylsulfonyloxy)butanoate.
What is the SMILES notation for butyl 2,4-bis(methylsulfonyloxy)butanoate?
The canonical SMILES for butyl 2,4-bis(methylsulfonyloxy)butanoate is CCCCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of butyl 2,4-bis(methylsulfonyloxy)butanoate?
The InChIKey is PCZAWOIQNOUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O8S2/c1-4-5-7-16-10(11)9(18-20(3,14)15)6-8-17-19(2,12)13/h9H,4-8H2,1-3H3.
What are the key properties of butyl 2,4-bis(methylsulfonyloxy)butanoate?
butyl 2,4-bis(methylsulfonyloxy)butanoate has a molecular weight of 332.40 g/mol, XLogP of 0.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4-bis(methylsulfonyloxy)butanoate is sourced from PubChem (CID 23303237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).