butyl 3-methylsulfonylpropyl carbonate

C9H18O5S — CID 22979565

IUPACbutyl 3-methylsulfonylpropyl carbonate
SMILESCCCCOC(=O)OCCCS(C)(=O)=O
InChIInChI=1S/C9H18O5S/c1-3-4-6-13-9(10)14-7-5-8-15(2,11)12/h3-8H2,1-2H3
InChIKeyIFXOMVDENUZQPM-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.37
Rot. Bonds7

About butyl 3-methylsulfonylpropyl carbonate

butyl 3-methylsulfonylpropyl carbonate (PubChem CID 22979565) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is butyl 3-methylsulfonylpropyl carbonate.

Molecular Properties

Compound Namebutyl 3-methylsulfonylpropyl carbonate
PubChem CID22979565
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Namebutyl 3-methylsulfonylpropyl carbonate
SMILESCCCCOC(=O)OCCCS(C)(=O)=O
InChIInChI=1S/C9H18O5S/c1-3-4-6-13-9(10)14-7-5-8-15(2,11)12/h3-8H2,1-2H3
InChIKeyIFXOMVDENUZQPM-UHFFFAOYSA-N
XLogP1.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methylsulfonylpropyl carbonate?
The IUPAC name of butyl 3-methylsulfonylpropyl carbonate (CID 22979565) is butyl 3-methylsulfonylpropyl carbonate.
What is the SMILES notation for butyl 3-methylsulfonylpropyl carbonate?
The canonical SMILES for butyl 3-methylsulfonylpropyl carbonate is CCCCOC(=O)OCCCS(C)(=O)=O.
What is the InChIKey of butyl 3-methylsulfonylpropyl carbonate?
The InChIKey is IFXOMVDENUZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-3-4-6-13-9(10)14-7-5-8-15(2,11)12/h3-8H2,1-2H3.
What are the key properties of butyl 3-methylsulfonylpropyl carbonate?
butyl 3-methylsulfonylpropyl carbonate has a molecular weight of 238.30 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylsulfonylpropyl carbonate is sourced from PubChem (CID 22979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).