[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate

C15H23NO4S — CID 54451050

IUPAC[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(N(CC)CC)ccc1C=O
InChIInChI=1S/C15H23NO4S/c1-4-7-10-21(18,19)20-15-11-14(16(5-2)6-3)9-8-13(15)12-17/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyWUZOSEBBXZJMCJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.85
Rot. Bonds9

About [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate

[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate (PubChem CID 54451050) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate
PubChem CID54451050
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(N(CC)CC)ccc1C=O
InChIInChI=1S/C15H23NO4S/c1-4-7-10-21(18,19)20-15-11-14(16(5-2)6-3)9-8-13(15)12-17/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyWUZOSEBBXZJMCJ-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate?
The IUPAC name of [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate (CID 54451050) is [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate.
What is the SMILES notation for [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate?
The canonical SMILES for [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1cc(N(CC)CC)ccc1C=O.
What is the InChIKey of [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate?
The InChIKey is WUZOSEBBXZJMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-7-10-21(18,19)20-15-11-14(16(5-2)6-3)9-8-13(15)12-17/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate?
[5-(diethylamino)-2-formylphenyl] butane-1-sulfonate has a molecular weight of 313.42 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-formylphenyl] butane-1-sulfonate is sourced from PubChem (CID 54451050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).