(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate

C15H22NO4S+ — CID 87565306

IUPAC(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(C(C)C)CCCC(=O)C2)cc1
InChIInChI=1S/C15H22NO4S/c1-12(2)16(10-4-5-14(17)11-16)20-21(18,19)15-8-6-13(3)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3/q+1
InChIKeyLAQOTTZGLXROCL-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.20
Rot. Bonds4

About (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate

(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 87565306) has the molecular formula C15H22NO4S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID87565306
Molecular FormulaC15H22NO4S+
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(C(C)C)CCCC(=O)C2)cc1
InChIInChI=1S/C15H22NO4S/c1-12(2)16(10-4-5-14(17)11-16)20-21(18,19)15-8-6-13(3)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3/q+1
InChIKeyLAQOTTZGLXROCL-UHFFFAOYSA-N
XLogP2.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 87565306) is (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]2(C(C)C)CCCC(=O)C2)cc1.
What is the InChIKey of (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is LAQOTTZGLXROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO4S/c1-12(2)16(10-4-5-14(17)11-16)20-21(18,19)15-8-6-13(3)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3/q+1.
What are the key properties of (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
(3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 312.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87565306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).