piperidin-3-ylmethyl 4-methylbenzenesulfonate

C13H19NO3S — CID 86616503

IUPACpiperidin-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCNC2)cc1
InChIInChI=1S/C13H19NO3S/c1-11-4-6-13(7-5-11)18(15,16)17-10-12-3-2-8-14-9-12/h4-7,12,14H,2-3,8-10H2,1H3
InChIKeyRDLKBJKYDOPVDF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.70
Rot. Bonds4

About piperidin-3-ylmethyl 4-methylbenzenesulfonate

piperidin-3-ylmethyl 4-methylbenzenesulfonate (PubChem CID 86616503) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is piperidin-3-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepiperidin-3-ylmethyl 4-methylbenzenesulfonate
PubChem CID86616503
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namepiperidin-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCNC2)cc1
InChIInChI=1S/C13H19NO3S/c1-11-4-6-13(7-5-11)18(15,16)17-10-12-3-2-8-14-9-12/h4-7,12,14H,2-3,8-10H2,1H3
InChIKeyRDLKBJKYDOPVDF-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Improsulfan p-toluenesulfonate
CID 153709
2-(3-Fluoro-4-methylbenzenesulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910503
p-Toluenesulfonate piperidinium
CID 57350464
Toluene-4-sulfonic acid 1-methyl-piperidin-4-yl ester
CID 287333
Morpholin-4-ium 4-methylbenzene-1-sulfonate
CID 71432021
Piperidine, 4-methylbenzenesulfonate (1:1)
CID 166984
4-methyl-N-(piperidin-3-ylmethyl)benzene-1-sulfonamide hydrochloride
CID 47003116
N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-4-methylbenzenesulfonamide
CID 16887617
2-(4-Ethylbenzenesulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910507
(1-Tosylpiperidin-3-yl)methanol
CID 3318640
(s)-Prolinol tosylate
CID 88006830
4-(2,2-Dioxido-1,2,3-oxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
CID 91844924

Frequently Asked Questions

What is the IUPAC name of piperidin-3-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of piperidin-3-ylmethyl 4-methylbenzenesulfonate (CID 86616503) is piperidin-3-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for piperidin-3-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for piperidin-3-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCNC2)cc1.
What is the InChIKey of piperidin-3-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is RDLKBJKYDOPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-11-4-6-13(7-5-11)18(15,16)17-10-12-3-2-8-14-9-12/h4-7,12,14H,2-3,8-10H2,1H3.
What are the key properties of piperidin-3-ylmethyl 4-methylbenzenesulfonate?
piperidin-3-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 269.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86616503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).