3-methylsulfonylpropyl propyl carbonate

C8H16O5S — CID 22979559

IUPAC3-methylsulfonylpropyl propyl carbonate
SMILESCCCOC(=O)OCCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-3-5-12-8(9)13-6-4-7-14(2,10)11/h3-7H2,1-2H3
InChIKeyPJSYATNRSZWVGI-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.98
Rot. Bonds6

About 3-methylsulfonylpropyl propyl carbonate

3-methylsulfonylpropyl propyl carbonate (PubChem CID 22979559) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-methylsulfonylpropyl propyl carbonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl propyl carbonate
PubChem CID22979559
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name3-methylsulfonylpropyl propyl carbonate
SMILESCCCOC(=O)OCCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-3-5-12-8(9)13-6-4-7-14(2,10)11/h3-7H2,1-2H3
InChIKeyPJSYATNRSZWVGI-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.98
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 3-methylsulfonylpropyl propyl carbonate?
The IUPAC name of 3-methylsulfonylpropyl propyl carbonate (CID 22979559) is 3-methylsulfonylpropyl propyl carbonate.
What is the SMILES notation for 3-methylsulfonylpropyl propyl carbonate?
The canonical SMILES for 3-methylsulfonylpropyl propyl carbonate is CCCOC(=O)OCCCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylpropyl propyl carbonate?
The InChIKey is PJSYATNRSZWVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-3-5-12-8(9)13-6-4-7-14(2,10)11/h3-7H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl propyl carbonate?
3-methylsulfonylpropyl propyl carbonate has a molecular weight of 224.28 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl propyl carbonate is sourced from PubChem (CID 22979559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).