3-methylbenzenesulfonic acid;1-phenylpiperidine

C18H23NO3S — CID 174770364

IUPAC3-methylbenzenesulfonic acid;1-phenylpiperidine
SMILESCc1cccc(S(=O)(=O)O)c1.c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C11H15N.C7H8O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-2-4-7(5-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyRNAFWHTVCZIVMP-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.92
Rot. Bonds2

About 3-methylbenzenesulfonic acid;1-phenylpiperidine

3-methylbenzenesulfonic acid;1-phenylpiperidine (PubChem CID 174770364) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-methylbenzenesulfonic acid;1-phenylpiperidine.

Molecular Properties

Compound Name3-methylbenzenesulfonic acid;1-phenylpiperidine
PubChem CID174770364
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-methylbenzenesulfonic acid;1-phenylpiperidine
SMILESCc1cccc(S(=O)(=O)O)c1.c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C11H15N.C7H8O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-2-4-7(5-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyRNAFWHTVCZIVMP-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.92
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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Related Compounds

3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158
ethane;methanol;1-phenylpiperidine
CID 177175072
1-(3-methylphenyl)piperidine;propane
CID 143942273
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205
N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168513402
diazomethane;bis(3-methylbenzenesulfonic acid)
CID 160752493
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
carbamic acid;1-phenylpiperidine
CID 161473217
1-phenylpiperidine;phosphenous acid
CID 174871848
1-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 67355802
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenesulfonic acid;1-phenylpiperidine?
The IUPAC name of 3-methylbenzenesulfonic acid;1-phenylpiperidine (CID 174770364) is 3-methylbenzenesulfonic acid;1-phenylpiperidine.
What is the SMILES notation for 3-methylbenzenesulfonic acid;1-phenylpiperidine?
The canonical SMILES for 3-methylbenzenesulfonic acid;1-phenylpiperidine is Cc1cccc(S(=O)(=O)O)c1.c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-methylbenzenesulfonic acid;1-phenylpiperidine?
The InChIKey is RNAFWHTVCZIVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C7H8O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-2-4-7(5-6)11(8,9)10/h1,3-4,7-8H,2,5-6,9-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-methylbenzenesulfonic acid;1-phenylpiperidine?
3-methylbenzenesulfonic acid;1-phenylpiperidine has a molecular weight of 333.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenesulfonic acid;1-phenylpiperidine is sourced from PubChem (CID 174770364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).