N,N-diethylethanamine;prop-2-enyl benzenesulfonate

C15H25NO3S — CID 174878327

IUPACN,N-diethylethanamine;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.CCN(CC)CC
InChIInChI=1S/C9H10O3S.C6H15N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4-7(5-2)6-3/h2-7H,1,8H2;4-6H2,1-3H3
InChIKeyLIGDZWCDOCJZHR-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.93
Rot. Bonds7

About N,N-diethylethanamine;prop-2-enyl benzenesulfonate

N,N-diethylethanamine;prop-2-enyl benzenesulfonate (PubChem CID 174878327) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N,N-diethylethanamine;prop-2-enyl benzenesulfonate.

Molecular Properties

Compound NameN,N-diethylethanamine;prop-2-enyl benzenesulfonate
PubChem CID174878327
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN,N-diethylethanamine;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.CCN(CC)CC
InChIInChI=1S/C9H10O3S.C6H15N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4-7(5-2)6-3/h2-7H,1,8H2;4-6H2,1-3H3
InChIKeyLIGDZWCDOCJZHR-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;prop-2-enyl benzenesulfonate?
The IUPAC name of N,N-diethylethanamine;prop-2-enyl benzenesulfonate (CID 174878327) is N,N-diethylethanamine;prop-2-enyl benzenesulfonate.
What is the SMILES notation for N,N-diethylethanamine;prop-2-enyl benzenesulfonate?
The canonical SMILES for N,N-diethylethanamine;prop-2-enyl benzenesulfonate is C=CCOS(=O)(=O)c1ccccc1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;prop-2-enyl benzenesulfonate?
The InChIKey is LIGDZWCDOCJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C6H15N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4-7(5-2)6-3/h2-7H,1,8H2;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;prop-2-enyl benzenesulfonate?
N,N-diethylethanamine;prop-2-enyl benzenesulfonate has a molecular weight of 299.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;prop-2-enyl benzenesulfonate is sourced from PubChem (CID 174878327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).