3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid

C16H18BrNO3S — CID 139510251

IUPAC3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid
SMILESBrc1cccc(C2CNC2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10BrN.C7H8O3S/c10-9-3-1-2-7(4-9)8-5-11-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,11H,5-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyKMEQTOLVSFNCPU-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.38
Rot. Bonds2

About 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid

3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid (PubChem CID 139510251) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid
PubChem CID139510251
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid
SMILESBrc1cccc(C2CNC2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10BrN.C7H8O3S/c10-9-3-1-2-7(4-9)8-5-11-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,11H,5-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyKMEQTOLVSFNCPU-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid (CID 139510251) is 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid is Brc1cccc(C2CNC2)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid?
The InChIKey is KMEQTOLVSFNCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN.C7H8O3S/c10-9-3-1-2-7(4-9)8-5-11-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,11H,5-6H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid?
3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid has a molecular weight of 384.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 139510251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).