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

C24H25ClNO3S+ — CID 139914164

IUPAC[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+](C)(C(c3ccccc3)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H25ClNO3S/c1-18-8-14-23(15-9-18)30(27,28)29-22-16-26(2,17-22)24(19-6-4-3-5-7-19)20-10-12-21(25)13-11-20/h3-15,22,24H,16-17H2,1-2H3/q+1
InChIKeyAGDCLQDRCCSACQ-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.97
Rot. Bonds6

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

[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate (PubChem CID 139914164) has the molecular formula C24H25ClNO3S+ and a molecular weight of 442.99 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
PubChem CID139914164
Molecular FormulaC24H25ClNO3S+
Molecular Weight442.99 g/mol
Exact Mass442.12
IUPAC Name[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+](C)(C(c3ccccc3)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H25ClNO3S/c1-18-8-14-23(15-9-18)30(27,28)29-22-16-26(2,17-22)24(19-6-4-3-5-7-19)20-10-12-21(25)13-11-20/h3-15,22,24H,16-17H2,1-2H3/q+1
InChIKeyAGDCLQDRCCSACQ-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.97
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'}

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Related Compounds

[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
CID 139914155
[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
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 139234441
[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914196
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
CID 172832432
CID 172832432
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate (CID 139914164) is [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C[N+](C)(C(c3ccccc3)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The InChIKey is AGDCLQDRCCSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClNO3S/c1-18-8-14-23(15-9-18)30(27,28)29-22-16-26(2,17-22)24(19-6-4-3-5-7-19)20-10-12-21(25)13-11-20/h3-15,22,24H,16-17H2,1-2H3/q+1.
What are the key properties of [1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate has a molecular weight of 442.99 g/mol, XLogP of 4.97, 6 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 139914164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).