dimethyl sulfate;pyrrolidine-1-carbaldehyde

C7H15NO5S — CID 88629483

IUPACdimethyl sulfate;pyrrolidine-1-carbaldehyde
SMILESCOS(=O)(=O)OC.O=CN1CCCC1
InChIInChI=1S/C5H9NO.C2H6O4S/c7-5-6-3-1-2-4-6;1-5-7(3,4)6-2/h5H,1-4H2;1-2H3
InChIKeyLDPWBFLEGACFBD-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.24
Rot. Bonds3

About dimethyl sulfate;pyrrolidine-1-carbaldehyde

dimethyl sulfate;pyrrolidine-1-carbaldehyde (PubChem CID 88629483) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is dimethyl sulfate;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Namedimethyl sulfate;pyrrolidine-1-carbaldehyde
PubChem CID88629483
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Namedimethyl sulfate;pyrrolidine-1-carbaldehyde
SMILESCOS(=O)(=O)OC.O=CN1CCCC1
InChIInChI=1S/C5H9NO.C2H6O4S/c7-5-6-3-1-2-4-6;1-5-7(3,4)6-2/h5H,1-4H2;1-2H3
InChIKeyLDPWBFLEGACFBD-UHFFFAOYSA-N
XLogP-0.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;pyrrolidine-1-carbaldehyde?
The IUPAC name of dimethyl sulfate;pyrrolidine-1-carbaldehyde (CID 88629483) is dimethyl sulfate;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for dimethyl sulfate;pyrrolidine-1-carbaldehyde?
The canonical SMILES for dimethyl sulfate;pyrrolidine-1-carbaldehyde is COS(=O)(=O)OC.O=CN1CCCC1.
What is the InChIKey of dimethyl sulfate;pyrrolidine-1-carbaldehyde?
The InChIKey is LDPWBFLEGACFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C2H6O4S/c7-5-6-3-1-2-4-6;1-5-7(3,4)6-2/h5H,1-4H2;1-2H3.
What are the key properties of dimethyl sulfate;pyrrolidine-1-carbaldehyde?
dimethyl sulfate;pyrrolidine-1-carbaldehyde has a molecular weight of 225.27 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 88629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).