[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate

C18H21ClNO3S+ — CID 139914155

IUPAC[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
SMILESC[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C18H21ClNO3S/c1-20(12-17(13-20)23-24(2,21)22)18(14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,17-18H,12-13H2,1-2H3/q+1
InChIKeyKMSBDFZXSQDWOU-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.23
Rot. Bonds5

About [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate

[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate (PubChem CID 139914155) has the molecular formula C18H21ClNO3S+ and a molecular weight of 366.89 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
PubChem CID139914155
Molecular FormulaC18H21ClNO3S+
Molecular Weight366.89 g/mol
Exact Mass366.09
IUPAC Name[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
SMILESC[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C18H21ClNO3S/c1-20(12-17(13-20)23-24(2,21)22)18(14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,17-18H,12-13H2,1-2H3/q+1
InChIKeyKMSBDFZXSQDWOU-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914164
[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914196
(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
CID 139914202
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
CID 102620658
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
1-benzhydryl-4-chlorobenzene
CID 13050205
3-[(4-chlorophenyl)-phenylmethoxy]azetidine
CID 131865154
1-chloro-4-[(dimethylsulfamoylamino)-phenylmethyl]benzene
CID 73038177
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030300

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate?
The IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate (CID 139914155) is [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate.
What is the SMILES notation for [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate?
The canonical SMILES for [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate is C[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1.
What is the InChIKey of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate?
The InChIKey is KMSBDFZXSQDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClNO3S/c1-20(12-17(13-20)23-24(2,21)22)18(14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,17-18H,12-13H2,1-2H3/q+1.
What are the key properties of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate?
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate has a molecular weight of 366.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate is sourced from PubChem (CID 139914155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).