2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate

C13H22BrNO5S2 — CID 73053476

IUPAC2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(C)CCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H19BrNO2S.CH4O3S/c1-14(2,3)8-9-17(15,16)10-11-4-6-12(13)7-5-11;1-5(2,3)4/h4-7H,8-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJFSDARMZHQLYOC-UHFFFAOYSA-M
MW416.36 g/mol
LogP1.23
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate

2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate (PubChem CID 73053476) has the molecular formula C13H22BrNO5S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
PubChem CID73053476
Molecular FormulaC13H22BrNO5S2
Molecular Weight416.36 g/mol
Exact Mass415.01
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(C)CCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H19BrNO2S.CH4O3S/c1-14(2,3)8-9-17(15,16)10-11-4-6-12(13)7-5-11;1-5(2,3)4/h4-7H,8-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJFSDARMZHQLYOC-UHFFFAOYSA-M
XLogP1.23
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 72793907
(S)-N-(2-((4-Bromobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053480
1-{2-[(4-Bromobenzyl}sulfonyl]ethyl}pyrrolidine
CID 73053505
1-[2-[(4-Bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
CID 73053506
2-(4-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9884806
1-Bromo-4-((methylsulfonyl)methyl)benzene
CID 2761415
1-(4-bromophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 72704499
3-[(4-Bromophenyl)methylsulfonyl]propyl-trimethylazanium iodide
CID 76313980
3-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylpropan-1-amine
CID 76335735
(R)-N-(2-((4-Bromobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053481
5-(4-Bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
CID 12043584
1-Bromo-4-(1-methanesulfonylethyl)benzene
CID 102538425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate (CID 73053476) is 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(C)CCS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate?
The InChIKey is JFSDARMZHQLYOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19BrNO2S.CH4O3S/c1-14(2,3)8-9-17(15,16)10-11-4-6-12(13)7-5-11;1-5(2,3)4/h4-7H,8-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate?
2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate has a molecular weight of 416.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate is sourced from PubChem (CID 73053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).