4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol

C15H25NO4S — CID 19756435

IUPAC4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol
SMILESC[N+]1(CCO)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H18NO.C7H8O3S/c1-9(7-8-10)5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h10H,2-8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIPEPLPGOLSCCNI-UHFFFAOYSA-M
MW315.43 g/mol
LogP1.51
Rot. Bonds3

About 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol

4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol (PubChem CID 19756435) has the molecular formula C15H25NO4S and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol
PubChem CID19756435
Molecular FormulaC15H25NO4S
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC Name4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol
SMILESC[N+]1(CCO)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H18NO.C7H8O3S/c1-9(7-8-10)5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h10H,2-8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIPEPLPGOLSCCNI-UHFFFAOYSA-M
XLogP1.51
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
4-((4-Methylphenyl)sulphonyl)morpholine
CID 80645
dodecylbenzenesulfonic acid, triethanolamine salt
CID 33782
Morpholine, 4-methylbenzenesulfonate (1:1)
CID 83691
3-Quinuclidyl p-toluenesulfonate hydrochloride
CID 3056889
Benzenesulfonic acid, tridecyl-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 3017294
2-Propanol, 1,1'-iminobis-, 4-methylbenzenesulfonate (1:1)
CID 44147244
N-benzyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 792037
N-(2-Hydroxyethyl)-N-(3-hydroxypropyl)-p-toluenesulphonamide
CID 81421
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
Pyrilen
CID 165412
benzenesulfonic acid, decyl-, triethanolanine salt
CID 3048793

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol?
The IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol (CID 19756435) is 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol.
What is the SMILES notation for 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol?
The canonical SMILES for 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol is C[N+]1(CCO)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol?
The InChIKey is IPEPLPGOLSCCNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.C7H8O3S/c1-9(7-8-10)5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h10H,2-8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol?
4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol has a molecular weight of 315.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-(1-methylpiperidin-1-ium-1-yl)ethanol is sourced from PubChem (CID 19756435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).