4-methylbenzenesulfonate;piperidin-1-ium

C12H19NO3S — CID 57350464

IUPAC4-methylbenzenesulfonate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);6H,1-5H2
InChIKeyZHBMGKRWRNEMOQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP0.63
Rot. Bonds1

About 4-methylbenzenesulfonate;piperidin-1-ium

4-methylbenzenesulfonate;piperidin-1-ium (PubChem CID 57350464) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;piperidin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;piperidin-1-ium
PubChem CID57350464
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-methylbenzenesulfonate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);6H,1-5H2
InChIKeyZHBMGKRWRNEMOQ-UHFFFAOYSA-N
XLogP0.63
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;piperidin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;piperidin-1-ium (CID 57350464) is 4-methylbenzenesulfonate;piperidin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;piperidin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;piperidin-1-ium is C1CC[NH2+]CC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;piperidin-1-ium?
The InChIKey is ZHBMGKRWRNEMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);6H,1-5H2.
What are the key properties of 4-methylbenzenesulfonate;piperidin-1-ium?
4-methylbenzenesulfonate;piperidin-1-ium has a molecular weight of 257.35 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;piperidin-1-ium is sourced from PubChem (CID 57350464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).